(S)-1-Boc-3-pyrrolidinecarboxylic acid - ≥97% , CAS No.140148-70-5

CAS: 140148-70-5 Cat. No.: B121675 Molecular Weight: 215.25 EC Number: 676-069-1

GRADE & PURITY ≥97%

Synonyms

(3S)-Pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester | (S)-pyrrolidine-1,3-dicarboxylic acid-1-tert-butylester | (S)-1-BOC-3-PYRROLIDINECARBOXYLIC ACID | MFCD03094728 | (S)-1-(t-butoxycarbonyl)pyrrolidine-3-carboxylic acid | N-BOC-D-BETA-PROLINE | (S

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(3S)-Pyrrolidine-1, 3-dicarboxylic acid 1-tert-butyl ester | (S)-pyrrolidine-1, 3-dicarboxylic acid-1-tert-butylester | (S)-1-BOC-3-PYRROLIDINECARBOXYLIC ACID | MFCD03094728 | (S)-1-(t-butoxycarbonyl)pyrrolidine-3-carboxylic acid | N-BOC-D-BETA-PROLINE | (S

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)C(=O)O
• IUPAC Name: (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• InChIKey: HRMRQBJUFWFQLX-ZETCQYMHSA-N
• INCHI: 1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 215.25
• Reaxy-Rn: 3610437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3610437&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

• Solubility: Soluble in water (slightly).
• Sensitivity: Moisture sensitive; Heat sensitive
• Melt Point(°C): 140-145°C
• Molecular Weight: 215.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.116 Da
• Monoisotopic Mass: 215.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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