tert-butyl N-[(1R)-1-(hydrazinecarbonyl)-2-phenylethyl]carbamate

• ChemBase ID: 81532
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N([C@H](Cc1ccccc1)C(=O)NN)C(=O)OC(C)(C)C
• Canonical SMILES: NNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11(12(18)17-15)9-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: GHSCWLGHLYTNJH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-(hydrazinecarbonyl)-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-(hydrazinecarbonyl)-2-phenylethyl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-L-phenylalanine acid hydrazide

Database IDs

• CAS Number: 30189-48-1
• MDL Number: MFCD01631238
• PubChem SID: 162068651
• PubChem CID: 2735640

CALCULATED PROPERTIES

• Acid pKa: 12.642491
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.465361
• LogD (pH = 7.4): 1.4662801
• Log P: 1.4662942
• Molar Refractivity: 76.2956 cm^3
• Polarizability: 29.61007 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-136°C

Safety Information

• Storage Warning: Irritant