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

C21H23NO4 — CID 120529326

IUPAC1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C21H23NO4/c1-3-26-18-10-5-4-9-17(18)15-7-6-8-16(13-15)19(23)22-12-11-21(2,14-22)20(24)25/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,25)
InChIKeyJEOZTOVMQKLCER-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.69
Rot. Bonds5

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

1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529326) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529326
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C21H23NO4/c1-3-26-18-10-5-4-9-17(18)15-7-6-8-16(13-15)19(23)22-12-11-21(2,14-22)20(24)25/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,25)
InChIKeyJEOZTOVMQKLCER-UHFFFAOYSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116816
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695731
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529326) is 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1ccccc1-c1cccc(C(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JEOZTOVMQKLCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-18-10-5-4-9-17(18)15-7-6-8-16(13-15)19(23)22-12-11-21(2,14-22)20(24)25/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).