2-[(2S)-pyrrolidin-2-yl]acetic acid

• ChemBase ID: 813595
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(C(=O)O)[C@H]1NCCC1
• Canonical SMILES: OC(=O)C[C@@H]1CCCN1
• InChI: InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
• InChIKey: ADSALMJPJUKESW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: (2S)-pyrrolidin-2-ylacetic acid
• Synonyms: (S)-2-(2-PYRROLIDINYL)ACETIC ACID

Database IDs

• CAS Number: 56633-75-1

CALCULATED PROPERTIES

• Acid pKa: 3.8372939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4915314
• LogD (pH = 7.4): -2.483942
• Log P: -2.4840326
• Molar Refractivity: 32.6886 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%