tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate

• ChemBase ID: 797485
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](C(=O)NCc1ccccc1)COC
• Canonical SMILES: COC[C@H](C(=O)NCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1
• InChIKey: ZEWWJSJMNBJIKR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate
• Synonyms: (R)-tert-Butyl 1-(benzylamino)-3-methoxy-1-oxopropan-2-ylcarbamate

Database IDs

• CAS Number: 880468-89-3

CALCULATED PROPERTIES

• Acid pKa: 13.461639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6508092
• LogD (pH = 7.4): 1.6508088
• Log P: 1.6508092
• Molar Refractivity: 82.9967 cm^3
• Polarizability: 32.563644 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%