tert-butyl N-[1-(diphenylmethyl)azetidin-3-yl]carbamate

• ChemBase ID: 291242
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: O=C(OC(C)(C)C)NC1CN(C(c2ccccc2)c2ccccc2)C1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-18-14-23(15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,22,24)
• InChIKey: BIVZFVCCXSAZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(diphenylmethyl)azetidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(diphenylmethyl)azetidin-3-yl]carbamate
• Synonyms: tert-Butyl (1-benzhydrylazetidin-3-yl)carbamate

Database IDs

• CAS Number: 91189-18-3
• MDL Number: MFCD06409217
• PubChem SID: 180676773
• PubChem CID: 13772848

CALCULATED PROPERTIES

• Acid pKa: 14.496287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1004033
• LogD (pH = 7.4): 4.2105193
• Log P: 4.2822385
• Molar Refractivity: 99.4075 cm^3
• Polarizability: 39.203007 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%