1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C24H26N2O8 — CID 66831918

IUPAC1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(N2CCC(C(=O)O)C2=O)c1.COc1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/2C12H13NO4/c2*1-17-9-4-2-3-8(7-9)13-6-5-10(11(13)14)12(15)16/h2*2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyRQNQTFCJQUSWNQ-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.27
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 66831918) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID66831918
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(N2CCC(C(=O)O)C2=O)c1.COc1cccc(N2CCC(C(=O)O)C2=O)c1
InChIInChI=1S/2C12H13NO4/c2*1-17-9-4-2-3-8(7-9)13-6-5-10(11(13)14)12(15)16/h2*2-4,7,10H,5-6H2,1H3,(H,15,16)
InChIKeyRQNQTFCJQUSWNQ-UHFFFAOYSA-N
XLogP2.27
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
(3S)-N-[(2R)-butan-2-yl]-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330707
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
CID 58957147
(3R)-2-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 42257007
1-naphthalen-2-yl-2-oxopyrrolidine-3-carboxylic acid
CID 42853495
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
N-[1-(3-methoxyphenyl)piperidin-3-yl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 86966191
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46347353

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 66831918) is 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1cccc(N2CCC(C(=O)O)C2=O)c1.COc1cccc(N2CCC(C(=O)O)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RQNQTFCJQUSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NO4/c2*1-17-9-4-2-3-8(7-9)13-6-5-10(11(13)14)12(15)16/h2*2-4,7,10H,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66831918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).