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

C14H17NO5 — CID 105359949

IUPAC3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-14(7-11(16)15-12(14)13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6,12H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWBMGMHSXONCIKP-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.93
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105359949) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105359949
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-14(7-11(16)15-12(14)13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6,12H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWBMGMHSXONCIKP-UHFFFAOYSA-N
XLogP0.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359955
3-methyl-5-oxo-3-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 105359777
2-(3,4-dimethoxyphenyl)-2-methylcyclopropan-1-amine
CID 62387494
ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
CID 15406839
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776
4-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-4-methylpyrrolidin-2-one
CID 66106580
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
5-(3,4-dimethoxyphenyl)-5-methylpiperazine-2,3-dione
CID 116856099
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 105359949) is 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is COc1ccc(C2(C)CC(=O)NC2C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WBMGMHSXONCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(7-11(16)15-12(14)13(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6,12H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105359949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).