tert-butyl 1H,2H,3H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase ID: 248184
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)OC(C)(C)C)c2c(CC1)ccnc2
• Canonical SMILES: O=C(N1CCc2c1cncc2)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h4,6,8H,5,7H2,1-3H3
• InChIKey: CXJWLLXWCAVZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H,2H,3H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2H,3H-pyrrolo[2,3-c]pyridine-1-carboxylate
• Synonyms: tert-butyl 1H,2H,3H-pyrrolo[2,3-c]pyridine-1-carboxylate

Database IDs

• PubChem SID: 164304094
• PubChem CID: 22647080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5528907
• LogD (pH = 7.4): 1.570262
• Log P: 1.5704892
• Molar Refractivity: 60.6188 cm^3
• Polarizability: 23.482168 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%