1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H15ClFNO3 — CID 82875281

IUPAC1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)5-6-17(8-14)12(18)9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyGZNWJNIUDLCBOI-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.81
Rot. Bonds3

About 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 82875281) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID82875281
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)5-6-17(8-14)12(18)9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyGZNWJNIUDLCBOI-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
CID 157330313
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 82875281) is 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is GZNWJNIUDLCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)5-6-17(8-14)12(18)9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82875281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).