2-[(3S)-piperidin-3-yl]acetic acid

• ChemBase ID: 814383
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(C(=O)O)[C@@H]1CCCNC1
• Canonical SMILES: OC(=O)C[C@@H]1CCCNC1
• InChI: InChI=1S/C7H13NO2/c9-7(10)4-6-2-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1
• InChIKey: WKXRHAACRPUBIC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260609-67-3

CALCULATED PROPERTIES

• Acid pKa: 4.4966946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3584287
• LogD (pH = 7.4): -2.325308
• Log P: -2.3257992
• Molar Refractivity: 37.5734 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%