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

• ChemBase ID: 54947
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N(C1CNC1)C)OC(C)(C)C.Cl
• Canonical SMILES: CN(C(=O)OC(C)(C)C)C1CNC1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11(4)7-5-10-6-7;/h7,10H,5-6H2,1-4H3;1H
• InChIKey: VASMJPUWUNCMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-yl)-N-methylcarbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(azetidin-3-yl)-N-methylcarbamate hydrochloride
• Synonyms: 3-Boc-3-methylamino azetidine hydrochloride; tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride

Database IDs

• CAS Number: 943060-59-1; 577777-20-9
• MDL Number: MFCD12963843
• PubChem SID: 162059710
• PubChem CID: 53486267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.467575
• LogD (pH = 7.4): -1.0744399
• Log P: 0.6141533
• Molar Refractivity: 50.1141 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%