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

C14H17FN2O3 — CID 63188937

IUPAC1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H17FN2O3/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,2,5-6,8,16H2,1H3,(H,19,20)
InChIKeyUMOUFHGEXZZCAK-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.73
Rot. Bonds3

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

1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63188937) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63188937
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H17FN2O3/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,2,5-6,8,16H2,1H3,(H,19,20)
InChIKeyUMOUFHGEXZZCAK-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
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-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
(4-amino-3-fluorophenyl)-(1-ethylcyclopropyl)methanone
CID 130553884
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
CID 115298513
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63188937) is 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccc(N)c(F)c2)C1.
What is the InChIKey of 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is UMOUFHGEXZZCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/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,2,5-6,8,16H2,1H3,(H,19,20).
What are the key properties of 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63188937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).