1-[(tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid - ≥97% , CAS No.1001754-59-1

CAS: 1001754-59-1 Cat. No.: T171582 Molecular Weight: 233.239 EC Number: 832-221-0 PubChem CID: 47003601

GRADE & PURITY ≥97%

Synonyms

DTXSID10677641 | 1-(TERT-BUTOXYCARBONYL)-3-FLUOROPYRROLIDINE-3-CARBOXYLIC ACID | SCHEMBL2327550 | YVMHYDQOUZWQQA-UHFFFAOYSA-N | F8889-7643 | PB27944 | 1-[(tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid | MFCD08703174 | 1001754-59-1 | SY042069

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID10677641 | 1-(TERT-BUTOXYCARBONYL)-3-FLUOROPYRROLIDINE-3-CARBOXYLIC ACID | SCHEMBL2327550 | YVMHYDQOUZWQQA-UHFFFAOYSA-N | F8889-7643 | PB27944 | 1-[(tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid | MFCD08703174 | 1001754-59-1 | SY042069

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)(C(=O)O)F
• IUPAC Name: 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• InChIKey: YVMHYDQOUZWQQA-UHFFFAOYSA-N
• INCHI: 1S/C10H16FNO4/c1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4-6H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(C1)(C(=O)O)F
• PubChem CID: 47003601
• Molecular Weight: 233.239

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 Alpha-halocarboxylic acids Tertiary amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine carboxylic acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - 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

• Molecular Weight: 233.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 233.106 Da
• Monoisotopic Mass: 233.106 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1