1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid

C14H15BrFNO3 — CID 106741784

IUPAC1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H15BrFNO3/c1-8-4-9(14(19)20)2-3-17(8)13(18)10-5-11(15)7-12(16)6-10/h5-9H,2-4H2,1H3,(H,19,20)
InChIKeyVMPZMDNHZJACOM-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.91
Rot. Bonds2

About 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid

1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741784) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741784
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C14H15BrFNO3/c1-8-4-9(14(19)20)2-3-17(8)13(18)10-5-11(15)7-12(16)6-10/h5-9H,2-4H2,1H3,(H,19,20)
InChIKeyVMPZMDNHZJACOM-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364
1-(2,4-difluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741867
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
1-(5-bromopyridine-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741792

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid (CID 106741784) is 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is VMPZMDNHZJACOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-8-4-9(14(19)20)2-3-17(8)13(18)10-5-11(15)7-12(16)6-10/h5-9H,2-4H2,1H3,(H,19,20).
What are the key properties of 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid?
1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).