3-(methylamino)azetidine-1-carboxylate

• ChemBase ID: 797104
• Molecular Formular: C5H9N2O2-
• Molecular Mass: 129.13716
• Monoisotopic Mass: 129.06640254
• SMILES: C1(CN(C1)C(=O)[O-])NC
• Canonical SMILES: CNC1CN(C1)C(=O)[O-]
• InChI: InChI=1S/C5H10N2O2/c1-6-4-2-7(3-4)5(8)9/h4,6H,2-3H2,1H3,(H,8,9)/p-1
• InChIKey: NDYBIHYMVKJZFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)azetidine-1-carboxylate
• IUPAC Traditional name: 3-(methylamino)azetidine-1-carboxylate
• Synonyms: 3-(MethylaMino)azetidine-1-carboxylate

Database IDs

• CAS Number: 454703-20-9

CALCULATED PROPERTIES

• Acid pKa: 3.8548882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.064036
• LogD (pH = 7.4): -3.068252
• Log P: -3.0588863
• Molar Refractivity: 42.3765 cm^3
• Polarizability: 12.341871 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%