(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H21ClN2O3 — CID 6589524

IUPAC(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc([C@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-12(2)23-20(25)17-18(14-6-4-13(3)5-7-14)24(27-19(17)21(23)26)16-10-8-15(22)9-11-16/h4-12,17-19H,1-3H3/t17-,18-,19-/m0/s1
InChIKeyYZTAPIFIOPKYTP-FHWLQOOXSA-N
MW384.86 g/mol
LogP3.90
Rot. Bonds3

About (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6589524) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6589524
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc([C@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-12(2)23-20(25)17-18(14-6-4-13(3)5-7-14)24(27-19(17)21(23)26)16-10-8-15(22)9-11-16/h4-12,17-19H,1-3H3/t17-,18-,19-/m0/s1
InChIKeyYZTAPIFIOPKYTP-FHWLQOOXSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3150954
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118641
2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3150953
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6549413
2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27794641
(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711246
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3R,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6587836

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6589524) is (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc([C@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YZTAPIFIOPKYTP-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-12(2)23-20(25)17-18(14-6-4-13(3)5-7-14)24(27-19(17)21(23)26)16-10-8-15(22)9-11-16/h4-12,17-19H,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 384.86 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6589524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).