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

C13H9ClN2O4 — CID 7062363

IUPAC(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C13H9ClN2O4/c1-6(17)10-9-11(20-15-10)13(19)16(12(9)18)8-4-2-7(14)3-5-8/h2-5,9,11H,1H3/t9-,11+/m1/s1
InChIKeyKYYUJNMQJNPSNO-KOLCDFICSA-N
MW292.68 g/mol
LogP1.17
Rot. Bonds2

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

(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7062363) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7062363
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C13H9ClN2O4/c1-6(17)10-9-11(20-15-10)13(19)16(12(9)18)8-4-2-7(14)3-5-8/h2-5,9,11H,1H3/t9-,11+/m1/s1
InChIKeyKYYUJNMQJNPSNO-KOLCDFICSA-N
XLogP1.17
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 938737
ethyl (3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 944052
ethyl (3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 6546690
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
(3aR,6aR)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056279
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056278
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
5-(4-hydroxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753537
4-[(3aS,6aS)-3-(4-methylbenzoyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 7056236

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7062363) is (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KYYUJNMQJNPSNO-KOLCDFICSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c1-6(17)10-9-11(20-15-10)13(19)16(12(9)18)8-4-2-7(14)3-5-8/h2-5,9,11H,1H3/t9-,11+/m1/s1.
What are the key properties of (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 292.68 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7062363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).