N-[(3aR,7aR)-2-acetyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

• ChemBase ID: 62005
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CCNC2)NC(=O)C
• Canonical SMILES: CC(=O)N[C@]12CNCC[C@@H]2CN(C1)C(=O)C
• InChI: InChI=1S/C11H19N3O2/c1-8(15)13-11-6-12-4-3-10(11)5-14(7-11)9(2)16/h10,12H,3-7H2,1-2H3,(H,13,15)/t10-,11-/m1/s1
• InChIKey: YYLRZPUIYPXQND-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3aR,7aR)-2-acetyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
• IUPAC Traditional name: N-[(3aR,7aR)-2-acetyl-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
• Synonyms: N-((3AR,7aR)-2-Acetyl-octahydro-pyrrolo[3,4-c]-pyridin-3a-yl)-acetamide

Database IDs

• MDL Number: MFCD19691661
• PubChem SID: 162027744
• PubChem CID: 66510036

CALCULATED PROPERTIES

• Acid pKa: 14.134453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2052264
• LogD (pH = 7.4): -4.036872
• Log P: -2.0477157
• Molar Refractivity: 59.5183 cm^3
• Polarizability: 23.504938 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false