tert-butyl 6-methyl-octahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase ID: 248313
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: N1(C(=O)OC(C)(C)C)C2CN(CCC2CC1)C
• Canonical SMILES: CN1CCC2C(C1)N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-6-10-5-7-14(4)9-11(10)15/h10-11H,5-9H2,1-4H3
• InChIKey: ZYSHANRYTYMJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methyl-octahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-methyl-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
• Synonyms: tert-butyl 6-methyl-octahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

Database IDs

• PubChem SID: 164304223
• PubChem CID: 71758444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2091478
• LogD (pH = 7.4): 0.56447804
• Log P: 1.4659636
• Molar Refractivity: 67.6588 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%