(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H17ClN2O3 — CID 27851286

IUPAC(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C17H17ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h6-9,12-13,15H,1-5H2/t13-,15-/m1/s1
InChIKeyMORMXIXWWMDUIH-UKRRQHHQSA-N
MW332.79 g/mol
LogP2.76
Rot. Bonds2

About (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27851286) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27851286
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C17H17ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h6-9,12-13,15H,1-5H2/t13-,15-/m1/s1
InChIKeyMORMXIXWWMDUIH-UKRRQHHQSA-N
XLogP2.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.76
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 (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27851286) is (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2C(=O)N1C1CCCCC1.
What is the InChIKey of (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is MORMXIXWWMDUIH-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h6-9,12-13,15H,1-5H2/t13-,15-/m1/s1.
What are the key properties of (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 332.79 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).