ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C20H15ClN2O5 — CID 7707410

IUPACethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C20H15ClN2O5/c1-2-27-20(26)11-7-9-12(10-8-11)23-18(24)15-16(22-28-17(15)19(23)25)13-5-3-4-6-14(13)21/h3-10,15,17H,2H2,1H3/t15-,17+/m1/s1
InChIKeyXHJLRDJHRLTIKP-WBVHZDCISA-N
MW398.80 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 7707410) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
PubChem CID7707410
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Nameethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1
InChIInChI=1S/C20H15ClN2O5/c1-2-27-20(26)11-7-9-12(10-8-11)23-18(24)15-16(22-28-17(15)19(23)25)13-5-3-4-6-14(13)21/h3-10,15,17H,2H2,1H3/t15-,17+/m1/s1
InChIKeyXHJLRDJHRLTIKP-WBVHZDCISA-N
XLogP2.81
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
(3aR,6aS)-5-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707686
(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739419
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
ethyl 4-[(1R,3aS,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 7114190
ethyl 4-[(1S,3aR,6aS)-1-(2,3-dichlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 11879900
(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(2-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808160
(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40775251
(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98195532
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 7707410) is ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The InChIKey is XHJLRDJHRLTIKP-WBVHZDCISA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-2-27-20(26)11-7-9-12(10-8-11)23-18(24)15-16(22-28-17(15)19(23)25)13-5-3-4-6-14(13)21/h3-10,15,17H,2H2,1H3/t15-,17+/m1/s1.
What are the key properties of ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 398.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 7707410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).