tert-butyl N-benzyl-N-(2-carbamoylethyl)carbamate

• ChemBase ID: 29704
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)CCC(=O)N)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17(10-9-13(16)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,16,18)
• InChIKey: LSKYFBDZJCYTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-benzyl-N-(2-carbamoylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-benzyl-N-(2-carbamoylethyl)carbamate
• Synonyms: tert-Butyl 3-amino-3-oxopropyl(benzyl)carbamate

Database IDs

• MDL Number: MFCD10688278
• PubChem SID: 160993011
• PubChem CID: 28309114

CALCULATED PROPERTIES

• Acid pKa: 16.441563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7228411
• LogD (pH = 7.4): 1.7228411
• Log P: 1.7228411
• Molar Refractivity: 76.9073 cm^3
• Polarizability: 30.014717 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false