1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

C14H15ClFNO3 — CID 81454925

IUPAC1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)C1
InChIInChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)6-7-17(8-14)12(18)9-4-3-5-10(16)11(9)15/h3-5H,2,6-8H2,1H3,(H,19,20)
InChIKeyWBFYEKXNTOEVNZ-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.81
Rot. Bonds3

About 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 81454925) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID81454925
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)C1
InChIInChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)6-7-17(8-14)12(18)9-4-3-5-10(16)11(9)15/h3-5H,2,6-8H2,1H3,(H,19,20)
InChIKeyWBFYEKXNTOEVNZ-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

3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 81454925) is 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)C1.
What is the InChIKey of 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is WBFYEKXNTOEVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-14(13(19)20)6-7-17(8-14)12(18)9-4-3-5-10(16)11(9)15/h3-5H,2,6-8H2,1H3,(H,19,20).
What are the key properties of 1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(2-chloro-3-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-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81454925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).