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

• ChemBase ID: 282826
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)C2C(CC1)CNCC2
• Canonical SMILES: O=C(N1CCC2C1CCNC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14/h9-10,13H,4-8H2,1-3H3
• InChIKey: HMLJDLIVSQQLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11877862
• PubChem SID: 180668357
• PubChem CID: 49761056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4858632
• LogD (pH = 7.4): -1.8966663
• Log P: 0.73986346
• Molar Refractivity: 62.5297 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): 1.694

Product Information

• Purity: 95%