tert-butyl 3-aminoazetidine-1-carboxylate hydrochloride

• ChemBase ID: 289202
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: O=C(N1CC(N)C1)OC(C)(C)C.Cl
• Canonical SMILES: NC1CN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-8(2,3)12-7(11)10-4-6(9)5-10;/h6H,4-5,9H2,1-3H3;1H
• InChIKey: RBTVSNLYYIMMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminoazetidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 3-aminoazetidine-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 3-aminoazetidine-1-carboxylate hydrochloride

Database IDs

• CAS Number: 1210273-37-2
• PubChem SID: 180674733
• PubChem CID: 45072198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6507394
• LogD (pH = 7.4): -1.1908826
• Log P: 0.1815729
• Molar Refractivity: 45.3395 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%