1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid

C15H19FN2O3 — CID 114429755

IUPAC1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(N)c(F)c2)C(C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-12(17)11(16)8-10/h3-4,8-9,13H,2,5-7,17H2,1H3,(H,20,21)
InChIKeyXDBCGXSWXXYSFL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.12
Rot. Bonds3

About 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid

1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114429755) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114429755
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(N)c(F)c2)C(C(=O)O)C1
InChIInChI=1S/C15H19FN2O3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-12(17)11(16)8-10/h3-4,8-9,13H,2,5-7,17H2,1H3,(H,20,21)
InChIKeyXDBCGXSWXXYSFL-UHFFFAOYSA-N
XLogP2.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.12
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-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427265
1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429700
4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
1-(4-amino-3-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 62681861
(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 97391072
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
4-ethyl-1-(1-ethylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 114427000
1-[1-(aminomethyl)cyclopropanecarbonyl]-4-ethylpiperidine-2-carboxylic acid
CID 114429694
1-(2,3-dichlorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427256
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426967

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid (CID 114429755) is 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)c2ccc(N)c(F)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is XDBCGXSWXXYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-12(17)11(16)8-10/h3-4,8-9,13H,2,5-7,17H2,1H3,(H,20,21).
What are the key properties of 1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.12, 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)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114429755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).