2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 274698
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1(C(=O)N)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1C(=O)N
• InChI: InChI=1S/C6H12N2O2/c7-6(10)8-3-1-2-5(8)4-9/h5,9H,1-4H2,(H2,7,10)
• InChIKey: DLKMVGSBOOTVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: 2-(hydroxymethyl)pyrrolidine-1-carboxamide

Database IDs

• MDL Number: MFCD14660915
• PubChem SID: 164330608
• PubChem CID: 14641508

CALCULATED PROPERTIES

• Acid pKa: 15.029864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1410192
• LogD (pH = 7.4): -1.1410192
• Log P: -1.1410192
• Molar Refractivity: 36.4395 cm^3
• Polarizability: 14.083651 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -1.64

Product Information

• Purity: 95%