1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

C14H17FN2O3 — CID 107794821

IUPAC1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc(N)cc1F
InChIInChI=1S/C14H17FN2O3/c1-2-14(13(19)20)6-3-7-17(14)12(18)10-5-4-9(16)8-11(10)15/h4-5,8H,2-3,6-7,16H2,1H3,(H,19,20)
InChIKeyATGUHOHRFBOEIC-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.88
Rot. Bonds3

About 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 107794821) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID107794821
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1ccc(N)cc1F
InChIInChI=1S/C14H17FN2O3/c1-2-14(13(19)20)6-3-7-17(14)12(18)10-5-4-9(16)8-11(10)15/h4-5,8H,2-3,6-7,16H2,1H3,(H,19,20)
InChIKeyATGUHOHRFBOEIC-UHFFFAOYSA-N
XLogP1.88
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
1-(2-fluoro-4-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977024
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070726
2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
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
2-ethyl-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83076124
1-[(3,4-difluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060415
1-(2-chloro-4-fluorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977294
1-(2-bromo-4-chlorobenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107987017
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
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-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 107794821) is 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1ccc(N)cc1F.
What is the InChIKey of 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is ATGUHOHRFBOEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-2-14(13(19)20)6-3-7-17(14)12(18)10-5-4-9(16)8-11(10)15/h4-5,8H,2-3,6-7,16H2,1H3,(H,19,20).
What are the key properties of 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107794821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).