tert-butyl N-(azetidin-3-ylmethyl)carbamate

• ChemBase ID: 53254
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1(CNC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNC1
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-7-4-10-5-7/h7,10H,4-6H2,1-3H3,(H,11,12)
• InChIKey: MOLUHRBHXXGWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-ylmethyl)carbamate; tert-butyl N-[(azetidin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-(azetidin-3-ylmethyl)carbamate
• Synonyms: tert-Butyl azetidin-3-ylmethylcarbamate; 3-(Boc-Aminomethyl)azetidine; tert-Butyl [(azetidin-3-yl)methyl]carbamate; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetidine; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetane; 3-(Aminomethyl)azetidine, 3-BOC protected

Database IDs

• CAS Number: 91188-15-7
• MDL Number: MFCD01861760
• PubChem SID: 162058017
• PubChem CID: 15346872

CALCULATED PROPERTIES

• Acid pKa: 15.680152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.846547
• LogD (pH = 7.4): -2.3759017
• Log P: 0.384496
• Molar Refractivity: 50.1046 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%