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

• ChemBase ID: 241037
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)C2C(CC1)NCCC2
• Canonical SMILES: O=C(N1CCC2C1CCCN2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-6-9-10(14)5-4-7-13-9/h9-10,13H,4-8H2,1-3H3
• InChIKey: XEDSJRNOTLOESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18382710
• PubChem SID: 164296947
• PubChem CID: 66823462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0447826
• LogD (pH = 7.4): -1.0164721
• Log P: 1.1396775
• Molar Refractivity: 62.1907 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%