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

• ChemBase ID: 811156
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(C(CC(C1)C(=S)N)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)C1CN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-10-12(14(17)21)9-13(18)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,17,21)
• InChIKey: YPPICKOBKKEXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamothioyl-2-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamothioyl-2-phenylpyrrolidine-1-carboxylate
• Synonyms: 2-PHENYL-4-THIOCARBAMOYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.447168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7419312
• LogD (pH = 7.4): 2.7419348
• Log P: 2.7419312
• Molar Refractivity: 87.4113 cm^3
• Polarizability: 34.48188 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%