tert-butyl (3aS,7aS)-3a-acetamido-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

• ChemBase ID: 62164
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@]2([C@H](C1)CCNC2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@]12CNCC[C@H]2CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25N3O3/c1-10(18)16-14-8-15-6-5-11(14)7-17(9-14)12(19)20-13(2,3)4/h11,15H,5-9H2,1-4H3,(H,16,18)/t11-,14-/m0/s1
• InChIKey: KDDFIWOLMJSELR-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3aS,7aS)-3a-acetamido-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl (3aS,7aS)-3a-acetamido-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• Synonyms: (3AS,7aS)-3a-Acetylamino-octahydro-pyrrolo-[3,4-c]pyridine-2-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605807
• PubChem SID: 162027903
• PubChem CID: 66509385

CALCULATED PROPERTIES

• Acid pKa: 14.139907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5319643
• LogD (pH = 7.4): -2.3635666
• Log P: -0.37446478
• Molar Refractivity: 74.9475 cm^3
• Polarizability: 29.728222 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false