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

C20H16N2O5 — CID 98217738

IUPACmethyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc(C)cc3)=NO[C@H]2C1=O
InChIInChI=1S/C20H16N2O5/c1-11-7-9-12(10-8-11)16-15-17(27-21-16)19(24)22(18(15)23)14-6-4-3-5-13(14)20(25)26-2/h3-10,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyYIDOIDLIGUYRFT-DOTOQJQBSA-N
MW364.36 g/mol
LogP2.07
Rot. Bonds3

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

methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 98217738) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
PubChem CID98217738
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Namemethyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc(C)cc3)=NO[C@H]2C1=O
InChIInChI=1S/C20H16N2O5/c1-11-7-9-12(10-8-11)16-15-17(27-21-16)19(24)22(18(15)23)14-6-4-3-5-13(14)20(25)26-2/h3-10,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyYIDOIDLIGUYRFT-DOTOQJQBSA-N
XLogP2.07
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.07
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

(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 40736648
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27806646
(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542605
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(3aR,6aR)-3-(4-bromophenyl)-5-(4-chloro-2-methoxy-5-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51554703
(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98166440
(3aS,6aR)-5-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1420872
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4971627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The IUPAC name of methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 98217738) is methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The canonical SMILES for methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2C(c3ccc(C)cc3)=NO[C@H]2C1=O.
What is the InChIKey of methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The InChIKey is YIDOIDLIGUYRFT-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-11-7-9-12(10-8-11)16-15-17(27-21-16)19(24)22(18(15)23)14-6-4-3-5-13(14)20(25)26-2/h3-10,15,17H,1-2H3/t15-,17+/m0/s1.
What are the key properties of methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 364.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,6aR)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 98217738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).