4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid

C20H21NO3 — CID 56915433

IUPAC4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCCc1ccccc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H21NO3/c1-2-14-5-3-4-6-18(14)19(22)21-12-11-17(13-21)15-7-9-16(10-8-15)20(23)24/h3-10,17H,2,11-13H2,1H3,(H,23,24)
InChIKeyMHMGEICWINXCNJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.58
Rot. Bonds4

About 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid

4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 56915433) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID56915433
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCCc1ccccc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H21NO3/c1-2-14-5-3-4-6-18(14)19(22)21-12-11-17(13-21)15-7-9-16(10-8-15)20(23)24/h3-10,17H,2,11-13H2,1H3,(H,23,24)
InChIKeyMHMGEICWINXCNJ-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 42643878
4-[1-(2-ethylbenzoyl)piperidin-4-yl]-1H-pyridin-2-one
CID 138807182
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]pentanamide
CID 43903944
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
1-(4-phenylpiperidin-1-yl)ethanone;4-piperidin-4-ylbenzoic acid
CID 158544804
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid (CID 56915433) is 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid is CCc1ccccc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is MHMGEICWINXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-14-5-3-4-6-18(14)19(22)21-12-11-17(13-21)15-7-9-16(10-8-15)20(23)24/h3-10,17H,2,11-13H2,1H3,(H,23,24).
What are the key properties of 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid?
4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56915433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).