4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid

C20H21NO4 — CID 125120944

IUPAC4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOc1cccc([C@@H]2CCCN2C(=O)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-25-17-5-2-4-16(13-17)18-6-3-11-21(18)19(22)12-14-7-9-15(10-8-14)20(23)24/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyYYPKEZQJMWHSRV-SFHVURJKSA-N
MW339.39 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 125120944) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID125120944
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCOc1cccc([C@@H]2CCCN2C(=O)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-25-17-5-2-4-16(13-17)18-6-3-11-21(18)19(22)12-14-7-9-15(10-8-14)20(23)24/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyYYPKEZQJMWHSRV-SFHVURJKSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 75866663
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
2-[3-(2-aminoethoxy)phenyl]-1-[2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 118765592
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
4-chloro-N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 46536620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid (CID 125120944) is 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid is COc1cccc([C@@H]2CCCN2C(=O)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is YYPKEZQJMWHSRV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-25-17-5-2-4-16(13-17)18-6-3-11-21(18)19(22)12-14-7-9-15(10-8-14)20(23)24/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 125120944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).