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

C18H15ClN2O3 — CID 11210067

IUPAC(3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3/t14-,15-,16+/m0/s1
InChIKeyYSFOWBXCDOQDFR-HRCADAONSA-N
MW342.78 g/mol
LogP2.82
Rot. Bonds2

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

(3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11210067) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11210067
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3/t14-,15-,16+/m0/s1
InChIKeyYSFOWBXCDOQDFR-HRCADAONSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11210067) is (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YSFOWBXCDOQDFR-HRCADAONSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 342.78 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(4-chlorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11210067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).