4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C18H17NO5 — CID 19688479

IUPAC4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2NCC(C3=CC(=O)C(=O)C=C3)C2C(=O)O)cc1
InChIInChI=1S/C18H17NO5/c1-24-12-5-2-10(3-6-12)17-16(18(22)23)13(9-19-17)11-4-7-14(20)15(21)8-11/h2-8,13,16-17,19H,9H2,1H3,(H,22,23)
InChIKeyOJGJGWCJSVTTFR-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.29
Rot. Bonds4

About 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 19688479) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID19688479
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2NCC(C3=CC(=O)C(=O)C=C3)C2C(=O)O)cc1
InChIInChI=1S/C18H17NO5/c1-24-12-5-2-10(3-6-12)17-16(18(22)23)13(9-19-17)11-4-7-14(20)15(21)8-11/h2-8,13,16-17,19H,9H2,1H3,(H,22,23)
InChIKeyOJGJGWCJSVTTFR-UHFFFAOYSA-N
XLogP1.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 19688479) is 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2NCC(C3=CC(=O)C(=O)C=C3)C2C(=O)O)cc1.
What is the InChIKey of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OJGJGWCJSVTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-12-5-2-10(3-6-12)17-16(18(22)23)13(9-19-17)11-4-7-14(20)15(21)8-11/h2-8,13,16-17,19H,9H2,1H3,(H,22,23).
What are the key properties of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19688479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).