2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 277139
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1(CC(=O)O)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1CC(=O)O
• InChI: InChI=1S/C7H13NO3/c9-5-6-2-1-3-8(6)4-7(10)11/h6,9H,1-5H2,(H,10,11)
• InChIKey: JLVXBPBNYIMTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
• Synonyms: 2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD14695322
• PubChem SID: 164333049
• PubChem CID: 53401908

CALCULATED PROPERTIES

• Acid pKa: 1.6200792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2868664
• LogD (pH = 7.4): -3.2876008
• Log P: -3.2868555
• Molar Refractivity: 39.5762 cm^3
• Polarizability: 15.618866 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -2.025

Product Information

• Purity: 95%