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

• ChemBase ID: 76205
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: N1(C(=O)OC(C)(C)C)CCN(C(c2cccs2)C(=O)O)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)
• InChIKey: KWTSCMYQUNEKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](thiophen-2-yl)acetic acid
• Synonyms: 2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(2-thienyl)acetic acid; 2-(4-BOC-PIPERAZINYL)-2-(2-THIENYL)ACETIC ACID

Database IDs

• CAS Number: 763109-79-1
• MDL Number: MFCD01862504
• PubChem SID: 162041113
• PubChem CID: 2762253

CALCULATED PROPERTIES

• Acid pKa: 3.0213008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38697502
• LogD (pH = 7.4): -0.8479333
• Log P: 0.5130868
• Molar Refractivity: 83.071 cm^3
• Polarizability: 32.52721 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%