tert-butyl (2R)-2-[(1H-indol-3-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 806027
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-8-19-12-14(21)10-13-11-20-16-7-5-4-6-15(13)16/h4-7,11,14,19-20H,8-10,12H2,1-3H3/t14-/m1/s1
• InChIKey: SZFISJWVBISQGR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(1H-indol-3-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
• Synonyms: (R)-2-(1H-INDOL-3-YLMETHYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 169458-48-4

CALCULATED PROPERTIES

• Acid pKa: 16.151302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62832105
• LogD (pH = 7.4): 2.2975411
• Log P: 2.7260497
• Molar Refractivity: 90.5682 cm^3
• Polarizability: 36.65544 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%