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

• ChemBase ID: 799476
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: N1C[C@@H]([C@H](C1)c1cocc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1cocc1
• InChI: InChI=1S/C9H11NO3/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m1/s1
• InChIKey: VFWGSSMYXMQCKV-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.3618817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.243481
• LogD (pH = 7.4): -2.241156
• Log P: -2.2410507
• Molar Refractivity: 45.4003 cm^3
• Polarizability: 17.760548 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee