1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C20H22N2O4 — CID 119257609

IUPAC1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Nc2ccccc2C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C20H22N2O4/c1-20(19(24)25)10-11-22(13-20)18(23)16-8-3-4-9-17(16)21-14-6-5-7-15(12-14)26-2/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,25)
InChIKeyVDKASCWMBSXQIC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257609) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257609
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Nc2ccccc2C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C20H22N2O4/c1-20(19(24)25)10-11-22(13-20)18(23)16-8-3-4-9-17(16)21-14-6-5-7-15(12-14)26-2/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,25)
InChIKeyVDKASCWMBSXQIC-UHFFFAOYSA-N
XLogP3.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
[2-(3-methoxyanilino)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576643
1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
(3-aminopiperidin-1-yl)-[2-(3-methoxyanilino)phenyl]methanone
CID 119377562
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
CID 119635311
2-(3-methoxyanilino)benzoate
CID 6943552
1-(3-methoxyphenyl)-3-[2-(piperidine-1-carbonyl)phenyl]urea
CID 99129473
1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
(2,2-dimethylmorpholin-4-yl)-[2-(4-methoxyanilino)phenyl]methanone
CID 86991464
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
2-[2-(3-methoxyanilino)phenyl]acetic acid
CID 18546395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257609) is 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cccc(Nc2ccccc2C(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VDKASCWMBSXQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(19(24)25)10-11-22(13-20)18(23)16-8-3-4-9-17(16)21-14-6-5-7-15(12-14)26-2/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).