tert-butyl (2S)-2-(1H-indol-3-yl)piperazine-1-carboxylate

• ChemBase ID: 805671
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCNC[C@@H]1c1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-8-18-11-15(20)13-10-19-14-7-5-4-6-12(13)14/h4-7,10,15,18-19H,8-9,11H2,1-3H3/t15-/m1/s1
• InChIKey: NOEWIPRTUNQYQF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(1H-indol-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(1H-indol-3-yl)piperazine-1-carboxylate
• Synonyms: (S)-2-(1H-INDOL-3-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.906857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3277688
• LogD (pH = 7.4): 2.0007412
• Log P: 2.4373884
• Molar Refractivity: 85.8132 cm^3
• Polarizability: 34.80868 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%