2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

C14H17NO5 — CID 4532745

IUPAC2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1OC
InChIInChI=1S/C14H17NO5/c1-15-12(16)7-9(14(17)18)13(15)8-4-5-10(19-2)11(6-8)20-3/h4-6,9,13H,7H2,1-3H3,(H,17,18)
InChIKeyIGCUAQHQLRVAAG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.31
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 4532745) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID4532745
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1OC
InChIInChI=1S/C14H17NO5/c1-15-12(16)7-9(14(17)18)13(15)8-4-5-10(19-2)11(6-8)20-3/h4-6,9,13H,7H2,1-3H3,(H,17,18)
InChIKeyIGCUAQHQLRVAAG-UHFFFAOYSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 4532745) is 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IGCUAQHQLRVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-15-12(16)7-9(14(17)18)13(15)8-4-5-10(19-2)11(6-8)20-3/h4-6,9,13H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 4532745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).