tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate

• ChemBase ID: 75722
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: N(C(=O)OC(C)(C)C)(C(C)(C)C)CCCCl
• Canonical SMILES: ClCCCN(C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24ClNO2/c1-11(2,3)14(9-7-8-13)10(15)16-12(4,5)6/h7-9H2,1-6H3
• InChIKey: ZUROFFONOMNGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate
• IUPAC Traditional name: tert-butyl N-tert-butyl-N-(3-chloropropyl)carbamate
• Synonyms: tert-Butyl (3-chloropropyl)carbamate; N-(tert-Butyl)-3-chloropropylamine, N-BOC protected

Database IDs

• CAS Number: 133804-18-9
• MDL Number: MFCD09800575
• PubChem SID: 162040640
• PubChem CID: 26370071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8687239
• LogD (pH = 7.4): 2.8687239
• Log P: 2.8687239
• Molar Refractivity: 67.7028 cm^3
• Polarizability: 26.567013 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true