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

• ChemBase ID: 282827
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)C2C(CC1)CCNC2
• Canonical SMILES: O=C(N1CCC2C1CNCC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3
• InChIKey: KFOSBANHALBORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13189556
• PubChem SID: 180668358
• PubChem CID: 54595540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0921917
• LogD (pH = 7.4): -1.0088556
• Log P: 1.0829157
• Molar Refractivity: 62.3641 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%