tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate hydrochloride

• ChemBase ID: 79957
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: N1CC(C1)CCNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCC1CNC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;/h8,11H,4-7H2,1-3H3,(H,12,13);1H
• InChIKey: QIMXDYCKJPAYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate hydrochloride
• Synonyms: tert-Butyl [2-(azetidin-3-yl)ethyl]carbamate hydrochloride; 3-(2-Aminoethyl)azetidine hydrochloride, 3-BOC protected

Database IDs

• CAS Number: 162696-31-3
• MDL Number: MFCD09998720
• PubChem SID: 162044720
• PubChem CID: 44119098

CALCULATED PROPERTIES

• Acid pKa: 15.999518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.663603
• LogD (pH = 7.4): -2.207289
• Log P: 0.56798553
• Molar Refractivity: 55.0664 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant