tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

• ChemBase ID: 66868
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12C(CCCN1C(=O)OC(C)(C)C)CNC2
• Canonical SMILES: O=C(N1CCCC2C1CNC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3
• InChIKey: LGEWGFOMLJQHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl octahydropyrrolo[3,4-b]pyridine-1-carboxylate
• Synonyms: tert-butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate; 1-Boc-Octahydropyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 159877-36-8
• MDL Number: MFCD06858490
• PubChem SID: 162032604
• PubChem CID: 22562202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.110665
• LogD (pH = 7.4): -1.7618623
• Log P: 1.1244724
• Molar Refractivity: 62.2653 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): 2.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%