(7aS)-2-(4-methoxyphenyl)-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione

• ChemBase ID: 190994
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(C(=O)N2[C@H](C1=O)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C13H14N2O3/c1-18-10-6-4-9(5-7-10)15-12(16)11-3-2-8-14(11)13(15)17/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
• InChIKey: KHAPNJNOROBLNT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS)-2-(4-methoxyphenyl)-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione
• IUPAC Traditional name: (7aS)-2-(4-methoxyphenyl)-tetrahydropyrrolo[1,2-c]imidazolidine-1,3-dione

Database IDs

• PubChem SID: 164246904
• PubChem CID: 1090092

CALCULATED PROPERTIES

• Acid pKa: 14.903369
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1151726
• LogD (pH = 7.4): 1.1151726
• Log P: 1.1151726
• Molar Refractivity: 64.3666 cm^3
• Polarizability: 24.871176 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds