tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate

• ChemBase ID: 248666
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)CO)Nc1ccccc1
• Canonical SMILES: OCC(C(=O)Nc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-17)12(18)15-10-7-5-4-6-8-10/h4-8,11,17H,9H2,1-3H3,(H,15,18)(H,16,19)
• InChIKey: PDTNVMXCYRNXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate

Database IDs

• PubChem SID: 164304576
• PubChem CID: 54183875

CALCULATED PROPERTIES

• Acid pKa: 11.3505335
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3007774
• LogD (pH = 7.4): 1.3007295
• Log P: 1.300778
• Molar Refractivity: 75.1913 cm^3
• Polarizability: 28.815794 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%