methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C18H22N2O5 — CID 3217350

IUPACmethyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC1(C(=O)OC)NC(c2ccc(OC)cc2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H22N2O5/c1-5-18(17(23)25-4)13-12(15(21)20(2)16(13)22)14(19-18)10-6-8-11(24-3)9-7-10/h6-9,12-14,19H,5H2,1-4H3
InChIKeyNPECJSMGFDAYKF-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217350) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217350
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC1(C(=O)OC)NC(c2ccc(OC)cc2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H22N2O5/c1-5-18(17(23)25-4)13-12(15(21)20(2)16(13)22)14(19-18)10-6-8-11(24-3)9-7-10/h6-9,12-14,19H,5H2,1-4H3
InChIKeyNPECJSMGFDAYKF-UHFFFAOYSA-N
XLogP0.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217350) is methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC1(C(=O)OC)NC(c2ccc(OC)cc2)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is NPECJSMGFDAYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-18(17(23)25-4)13-12(15(21)20(2)16(13)22)14(19-18)10-6-8-11(24-3)9-7-10/h6-9,12-14,19H,5H2,1-4H3.
What are the key properties of methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).