2-(2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 77228
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: N1(CCC(c2nc(c(s2)C)CC(=O)O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)Cc1nc(sc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-10-12(9-13(19)20)17-14(23-10)11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)
• InChIKey: IHHZQULPYDMAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: {2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid
• Synonyms: 2-[5-Methyl-2-(piperidine-N-Boc protected)-1,3-thiazol-4-yl]acetic acid; 2-[5-Methyl-2-(N-tert-butoxycarbonylpiperidine)-1,3-thiazol-4-yl]acetic acid; {2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid; 2-(2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)-5-methylthiazol-4-yl)acetic acid

Database IDs

• CAS Number: 845885-88-3
• MDL Number: MFCD06656025
• PubChem SID: 162042101
• PubChem CID: 2794810

CALCULATED PROPERTIES

• Acid pKa: 4.441024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.691129
• LogD (pH = 7.4): -0.065393925
• Log P: 2.665661
• Molar Refractivity: 87.1257 cm^3
• Polarizability: 33.744812 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%