2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 117612
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: C(=O)(N1CCN(C(c2cscc2)C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccsc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-7-5-16(6-8-17)12(13(18)19)11-4-9-22-10-11/h4,9-10,12H,5-8H2,1-3H3,(H,18,19)
• InChIKey: XNEYUEWSPCASNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](thiophen-3-yl)acetic acid
• Synonyms: [4-(tert-butoxycarbonyl)piperazin-1-yl](3-thienyl)acetic acid

Database IDs

• CAS Number: 885274-75-9
• MDL Number: MFCD04115158
• PubChem SID: 162089486
• PubChem CID: 2762254

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.4188226
• LogD (pH = 7.4): -0.965607
• Log P: 0.6345917
• Molar Refractivity: 83.2869 cm^3
• Polarizability: 32.523605 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0720994
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 0.736

Product Information

• Purity: 95+%