tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 812380
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(C(CC(C1)c1ccccc1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)C1CC(CN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-10-12(9-13(18)14(17)21)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,17,21)
• InChIKey: BHPWNHCGNFMQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate
• Synonyms: 1-BOC-4-PHENYL-PYRROLIDINE-2-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 885277-70-3

CALCULATED PROPERTIES

• Acid pKa: 11.51299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7677557
• LogD (pH = 7.4): 2.7677853
• Log P: 2.7677555
• Molar Refractivity: 87.4391 cm^3
• Polarizability: 34.48594 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%