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

• ChemBase ID: 815249
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C(C(=O)O)N1C(CN(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN(CC1Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-9-8-22(13-18(24)25)15(12-23)10-14-11-21-17-7-5-4-6-16(14)17/h4-7,11,15,21H,8-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: RGVDJVNHJCUXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-85-5

CALCULATED PROPERTIES

• Acid pKa: 1.3921659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13479795
• LogD (pH = 7.4): -0.16876917
• Log P: -0.13454586
• Molar Refractivity: 101.9475 cm^3
• Polarizability: 40.83493 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%