(3aR,6aS)-2-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 309193
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N1(C[C@@H]2[C@H](C1)CNC2)C
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C7H14N2/c1-9-4-6-2-8-3-7(6)5-9/h6-8H,2-5H2,1H3/t6-,7+
• InChIKey: YQURLNGUWNDBIR-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-methyl-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: rac-(3aR,6aS)-2-methyloctahydropyrrolo[3,4-c]pyrrole

Database IDs

• CAS Number: 86732-28-7
• MDL Number: MFCD12198835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.4045544
• LogD (pH = 7.4): -4.56414
• Log P: -0.62005556
• Molar Refractivity: 38.3029 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2