tert-butyl 4-{1H-pyrrolo[2,3-b]pyridin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 63794
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1(c2c(cccn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1ccc2c1nccc2)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-10-7-14(8-11-19)20-12-6-13-5-4-9-18-15(13)20/h4-6,9,12,14H,7-8,10-11H2,1-3H3
• InChIKey: WRVJPQOJARXCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1H-pyrrolo[2,3-b]pyridin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{pyrrolo[2,3-b]pyridin-1-yl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-pyrrolo[2,3-b]pyridin-1-ylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1093759-55-7
• MDL Number: MFCD09839043
• PubChem SID: 162029533
• PubChem CID: 49759111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3448694
• LogD (pH = 7.4): 2.3720646
• Log P: 2.3724248
• Molar Refractivity: 84.9884 cm^3
• Polarizability: 33.559925 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%