tert-butyl (4S)-4-carbamoyl-1,3-thiazolidine-3-carboxylate

• ChemBase ID: 815680
• Molecular Formular: C9H16N2O3S
• Molecular Mass: 232.29994
• Monoisotopic Mass: 232.08816338
• SMILES: S1CN([C@H](C1)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CSC[C@@H]1C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3S/c1-9(2,3)14-8(13)11-5-15-4-6(11)7(10)12/h6H,4-5H2,1-3H3,(H2,10,12)/t6-/m1/s1
• InChIKey: OXGKKJVYQKKOIS-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S)-4-carbamoyl-1,3-thiazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4S)-4-carbamoyl-1,3-thiazolidine-3-carboxylate
• Synonyms: (S)-tert-butyl 4-carbamoylthiazolidine-3-carboxylate

Database IDs

• CAS Number: 739365-93-6

CALCULATED PROPERTIES

• Acid pKa: 15.856409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23951289
• LogD (pH = 7.4): 0.23951289
• Log P: 0.23951289
• Molar Refractivity: 57.6414 cm^3
• Polarizability: 22.83367 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%