methyl (2S)-azetidine-2-carboxylate hydrochloride

• ChemBase ID: 801051
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: Cl.C1[C@H](NC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CCN1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-8-5(7)4-2-3-6-4;/h4,6H,2-3H2,1H3;1H/t4-;/m0./s1
• InChIKey: FKHBGZKNRAUKEF-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-azetidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S)-azetidine-2-carboxylate hydrochloride
• Synonyms: (S)-Azetidine-2-carboxylic acid methyl ester hydrochloride

Database IDs

• CAS Number: 69684-69-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7524827
• LogD (pH = 7.4): -0.5591621
• Log P: -0.46861002
• Molar Refractivity: 28.1888 cm^3
• Polarizability: 11.534429 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%