tert-butyl (2R)-2-carbamothioylpyrrolidine-1-carboxylate

• ChemBase ID: 811106
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: N1([C@H](CCC1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-6-4-5-7(12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15)/t7-/m1/s1
• InChIKey: KPAOKCBKJXBXNI-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-carbamothioylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-carbamothioylpyrrolidine-1-carboxylate
• Synonyms: (R)-2-THIOCARBAMOYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 101410-18-8

CALCULATED PROPERTIES

• Acid pKa: 11.521686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.268979
• LogD (pH = 7.4): 1.2690079
• Log P: 1.2689786
• Molar Refractivity: 62.8725 cm^3
• Polarizability: 24.89456 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%