1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

C14H14ClF2NO3 — CID 83059029

IUPAC1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H14ClF2NO3/c1-2-14(13(20)21)4-3-5-18(14)12(19)8-6-10(16)11(17)7-9(8)15/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyGGUPPZBEXLEEBC-UHFFFAOYSA-N
MW317.72 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83059029) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83059029
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC Name1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H14ClF2NO3/c1-2-14(13(20)21)4-3-5-18(14)12(19)8-6-10(16)11(17)7-9(8)15/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyGGUPPZBEXLEEBC-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83062858
2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
1-(1,3-dimethylpyrazole-4-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 102801358
1-[(3,4-difluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060415
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070726
1-(3-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977027
1-(4-bromo-2-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977125
2-ethyl-1-(3-ethyl-6-methylpyridazine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 104669960

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83059029) is 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is GGUPPZBEXLEEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c1-2-14(13(20)21)4-3-5-18(14)12(19)8-6-10(16)11(17)7-9(8)15/h6-7H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 317.72 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).