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

• ChemBase ID: 812066
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)C(c1cc2ccccc2[nH]1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)C(c1cc2c([nH]1)cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)22-10-8-21(9-11-22)16(17(23)24)15-12-13-6-4-5-7-14(13)20-15/h4-7,12,16,20H,8-11H2,1-3H3,(H,23,24)
• InChIKey: ZRJSPTUYBOUQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(1H-indol-2-yl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](1H-indol-2-yl)acetic acid
• Synonyms: 1-BOC-4-[CARBOXY-(1H-INDOL-2-YL)-METHYL]-PIPERAZINE

Database IDs

• CAS Number: 885275-32-1

CALCULATED PROPERTIES

• Acid pKa: 2.890424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4913654
• LogD (pH = 7.4): -0.85731643
• Log P: 0.78032416
• Molar Refractivity: 97.1451 cm^3
• Polarizability: 38.992207 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%