4-[(tert-butoxy)carbonyl]thiomorpholine-2-carboxylic acid

• ChemBase ID: 287168
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: CC(C)(C)OC(=O)N1CCSC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1SCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: VJGKMSGPYQNGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]thiomorpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)thiomorpholine-2-carboxylic acid
• Synonyms: 4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid

Database IDs

• CAS Number: 134676-67-8
• MDL Number: MFCD03426523
• PubChem SID: 180672699
• PubChem CID: 2760619

CALCULATED PROPERTIES

• Acid pKa: 4.1598897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26695275
• LogD (pH = 7.4): -1.9705786
• Log P: 1.0897645
• Molar Refractivity: 60.8229 cm^3
• Polarizability: 24.000902 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%