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

C18H22N2O6 — CID 650767

IUPACmethyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O
InChIInChI=1S/C18H22N2O6/c1-5-20-15(22)12-13(16(20)23)18(2,17(24)26-4)19-14(12)9-6-7-10(21)11(8-9)25-3/h6-8,12-14,19,21H,5H2,1-4H3
InChIKeyOAKOMGPFBPBMBT-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.60
Rot. Bonds4

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

methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 650767) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID650767
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namemethyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O
InChIInChI=1S/C18H22N2O6/c1-5-20-15(22)12-13(16(20)23)18(2,17(24)26-4)19-14(12)9-6-7-10(21)11(8-9)25-3/h6-8,12-14,19,21H,5H2,1-4H3
InChIKeyOAKOMGPFBPBMBT-UHFFFAOYSA-N
XLogP0.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 650767) is methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O.
What is the InChIKey of methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OAKOMGPFBPBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-5-20-15(22)12-13(16(20)23)18(2,17(24)26-4)19-14(12)9-6-7-10(21)11(8-9)25-3/h6-8,12-14,19,21H,5H2,1-4H3.
What are the key properties of methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 650767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).