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

• ChemBase ID: 53255
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1(CNC1)CN(C)C(=O)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CC1CNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12(4)7-8-5-11-6-8/h8,11H,5-7H2,1-4H3
• InChIKey: IIRJNOLNCXOXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-ylmethyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(azetidin-3-ylmethyl)-N-methylcarbamate
• Synonyms: tert-Butyl azetidin-3-ylmethyl(methyl)carbamate

Database IDs

• CAS Number: 1053655-53-0
• MDL Number: MFCD08061967
• PubChem SID: 162058018
• PubChem CID: 37818419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6228516
• LogD (pH = 7.4): -2.151709
• Log P: 0.60817206
• Molar Refractivity: 55.0013 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%