1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid

C18H24BrNO4 — CID 54793738

IUPAC1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
SMILESCC(C)CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-12(2)7-10-24-16-4-3-14(11-15(16)19)17(21)20-8-5-13(6-9-20)18(22)23/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)
InChIKeyCVYJPZQLKOBOEX-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid

1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid (PubChem CID 54793738) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
PubChem CID54793738
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
SMILESCC(C)CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1Br
InChIInChI=1S/C18H24BrNO4/c1-12(2)7-10-24-16-4-3-14(11-15(16)19)17(21)20-8-5-13(6-9-20)18(22)23/h3-4,11-13H,5-10H2,1-2H3,(H,22,23)
InChIKeyCVYJPZQLKOBOEX-UHFFFAOYSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 17175873
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
1-[3-bromo-4-(2-methylpropoxy)benzoyl]piperidine-4-carbohydrazide
CID 54794181
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
CID 17230864
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid (CID 54793738) is 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid is CC(C)CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is CVYJPZQLKOBOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-12(2)7-10-24-16-4-3-14(11-15(16)19)17(21)20-8-5-13(6-9-20)18(22)23/h3-4,11-13H,5-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid?
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54793738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).