2-[(3R)-pyrrolidin-3-yl]acetic acid

• ChemBase ID: 814304
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(C(=O)O)[C@@H]1CNCC1
• Canonical SMILES: OC(=O)C[C@@H]1CNCC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
• InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: (3R)-pyrrolidin-3-ylacetic acid
• Synonyms: (R)-2-(pyrrolidin-3-yl)acetic acid

Database IDs

• CAS Number: 122442-01-7

CALCULATED PROPERTIES

• Acid pKa: 4.4070897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7970736
• LogD (pH = 7.4): -2.7696571
• Log P: -2.769478
• Molar Refractivity: 32.9724 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%