tert-butyl N-[(4-carbamoyl-2-chlorophenyl)methyl]carbamate

• ChemBase ID: 802898
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)C(=O)N)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1Cl)C(=O)N
• InChI: InChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(18)16-7-9-5-4-8(11(15)17)6-10(9)14/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18)
• InChIKey: BLXKMNJLEFAVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-carbamoyl-2-chlorophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-carbamoyl-2-chlorophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 4-CARBAMOYL-2-CHLOROBENZYLCARBAMATE

Database IDs

• CAS Number: 939980-26-4

CALCULATED PROPERTIES

• Acid pKa: 13.332683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0457962
• LogD (pH = 7.4): 2.0457964
• Log P: 2.0457966
• Molar Refractivity: 73.2876 cm^3
• Polarizability: 28.04563 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%