tert-butyl N-(azetidin-3-ylmethyl)-N-methylcarbamate hydrochloride

• ChemBase ID: 79966
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: N1CC(C1)CN(C(=O)OC(C)(C)C)C.Cl
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC1CNC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12(4)7-8-5-11-6-8;/h8,11H,5-7H2,1-4H3;1H
• InChIKey: NPZOOGZMCGJGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-ylmethyl)-N-methylcarbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(azetidin-3-ylmethyl)-N-methylcarbamate hydrochloride
• Synonyms: tert-Butyl [(azetidin-3-yl)methyl]methylcarbamate hydrochloride; 3-[(Methylamino)methyl]azetidine hydrochloride, 3-BOC protected

Database IDs

• MDL Number: MFCD09998721
• PubChem SID: 162044729
• PubChem CID: 44118837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6228516
• LogD (pH = 7.4): -2.151709
• Log P: 0.60817206
• Molar Refractivity: 55.0013 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant