3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 44626
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)SCC1
• Canonical SMILES: O=C(N1CCSC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: HYAXPNDMEODKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid
• Synonyms: 3-(tert-Butoxycarbonyl)-1,3-thiazolane-2-carboxylic acid

Database IDs

• CAS Number: 141783-63-3
• MDL Number: MFCD01569306
• PubChem SID: 162049389
• PubChem CID: 4644094

CALCULATED PROPERTIES

• Acid pKa: 3.6502552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5676836
• LogD (pH = 7.4): -2.0456643
• Log P: 1.2791705
• Molar Refractivity: 55.9837 cm^3
• Polarizability: 22.183125 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 °C; 95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%