(3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800242
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N1C[C@H]([C@@H](C1)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1ccco1
• InChI: InChI=1S/C9H11NO3/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7-/m1/s1
• InChIKey: KMTSLALPZKTAJM-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4S)-4-(furan-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 959579-57-8

CALCULATED PROPERTIES

• Acid pKa: 3.373229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.437891
• LogD (pH = 7.4): -2.4355688
• Log P: -2.4354217
• Molar Refractivity: 45.333 cm^3
• Polarizability: 17.761066 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee