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

C15H17BrFNO3 — CID 114427265

IUPAC1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(Br)c(F)c2)C(C(=O)O)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,2,5-7H2,1H3,(H,20,21)
InChIKeyCOMZWNYKAJSZCZ-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.30
Rot. Bonds3

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

1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427265) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427265
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(Br)c(F)c2)C(C(=O)O)C1
InChIInChI=1S/C15H17BrFNO3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,2,5-7H2,1H3,(H,20,21)
InChIKeyCOMZWNYKAJSZCZ-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429755
4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429700
(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697956
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426967
(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 97391072
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
4-ethyl-1-(1-ethylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 114427000
1-(2,3-dichlorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427256
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427265) is 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)c2ccc(Br)c(F)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is COMZWNYKAJSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-9-5-6-18(13(7-9)15(20)21)14(19)10-3-4-11(16)12(17)8-10/h3-4,8-9,13H,2,5-7H2,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid?
1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).