N-Boc-trans-4-fluoro-L-proline methyl ester - ≥97% , CAS No.203866-18-6

CAS: 203866-18-6 Cat. No.: B119049 Molecular Weight: 247.26 EC Number: 116-500-8

GRADE & PURITY ≥97%

Synonyms

AC-14451 | BOC-TRANS-4-FLUORO-L-PROLINE METHYL ESTER | (2S,4R)-2-methyl N-Boc-4-fluoro-pyrrolidine-2-carboxylate | METPQQHVRNLTRX-SFYZADRCSA-N | 1,2-Pyrrolidinedicarboxylicacid,4-fluoro-,1-(1,1-dimethylethyl)2-methyl ester,(2S,4R)- | AC-33231 | J-013268 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application:

N-Boc-trans-4-fluoro-L-proline methyl ester is used to prepare (S)-2-[N-(N'-benzyl-(S)-4-fluoro-L-prolyl)amino]benzophenone by reacting with of 2-aminobenzophenone in the presence of potassium tert -butoxide.

Specifications

Synonyms

AC-14451 | BOC-TRANS-4-FLUORO-L-PROLINE METHYL ESTER | (2S, 4R)-2-methyl N-Boc-4-fluoro-pyrrolidine-2-carboxylate | METPQQHVRNLTRX-SFYZADRCSA-N | 1, 2-Pyrrolidinedicarboxylicacid, 4-fluoro-, 1-(1, 1-dimethylethyl)2-methyl ester, (2S, 4R)- | AC-33231 | J-013268 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766750
• Canonical Smiles: CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)F
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
• InChIKey: METPQQHVRNLTRX-SFYZADRCSA-N
• INCHI: 1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)F
• WGK Germany: 3
• Molecular Weight: 247.26
• Reaxy-Rn: 11440132
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11440132&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Proline and derivatives Pyrrolidine carboxylic acids Methyl esters Carbamate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Proline or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): 230 °F
• Flash Point(°C): >110 °C
• Melt Point(°C): 34-39°C
• Molecular Weight: 247.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 247.122 Da
• Monoisotopic Mass: 247.122 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1