tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 811111
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(CC(C1)C(=O)NN)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: NNC(=O)C1CN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-10-12(14(20)18-17)9-13(19)11-7-5-4-6-8-11/h4-8,12-13H,9-10,17H2,1-3H3,(H,18,20)
• InChIKey: OGXXQNCHURBYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
• Synonyms: 4-HYDRAZINOCARBONYL-2-PHENYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885277-93-0

CALCULATED PROPERTIES

• Acid pKa: 12.844646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5543301
• LogD (pH = 7.4): 1.5555687
• Log P: 1.5555859
• Molar Refractivity: 83.9045 cm^3
• Polarizability: 32.559784 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%