(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H23ClN2O3 — CID 11906960

About (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11906960) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11906960
• Molecular Formula: C22H23ClN2O3
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.14
• IUPAC Name: (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2CC(C)C)C1=O
• InChI: InChI=1S/C22H23ClN2O3/c1-13(2)12-18-19-20(28-25(18)15-8-5-4-6-9-15)22(27)24(21(19)26)17-11-7-10-16(23)14(17)3/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20+/m1/s1
• InChIKey: JUUJKPHJIMKYQY-AQNXPRMDSA-N
• XLogP: 4.37
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11906960) is (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2CC(C)C)C1=O.

What is the InChIKey of (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is JUUJKPHJIMKYQY-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-13(2)12-18-19-20(28-25(18)15-8-5-4-6-9-15)22(27)24(21(19)26)17-11-7-10-16(23)14(17)3/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20+/m1/s1.

What are the key properties of (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 398.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11906960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).