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

• ChemBase ID: 54943
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N(C(=O)OC(C)(C)C)C1CNC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CNC1
• InChI: InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11)
• InChIKey: NEMXVXVJGXZDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(azetidin-3-yl)carbamate
• Synonyms: tert-Butyl (azetidin-3-yl)carbamate; 3-[(tert-Butoxycarbonyl)amino]azetidine; 3-[(tert-Butoxycarbonyl)amino]azetane; 3-Aminoazetidine, 3-BOC protected 97%; 3-N-Boc-Aminoazetidine; 3-(N-Boc-Amino)azetidine; Azetidin-3-yl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 91188-13-5
• MDL Number: MFCD01861759
• PubChem SID: 162059706
• PubChem CID: 1519405

CALCULATED PROPERTIES

• Acid pKa: 14.538144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6983998
• LogD (pH = 7.4): -1.320603
• Log P: 0.39047724
• Molar Refractivity: 45.2174 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%