1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid

C14H16BrNO4 — CID 43241951

IUPAC1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-20-12-5-4-9(7-11(12)15)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyDHZYHZAENAMROH-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.39
Rot. Bonds3

About 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid

1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 43241951) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID43241951
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-20-12-5-4-9(7-11(12)15)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyDHZYHZAENAMROH-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
1-(4-methoxy-3-pyridin-2-ylbenzoyl)piperidine-3-carboxylic acid
CID 120512544
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid (CID 43241951) is 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid is COc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is DHZYHZAENAMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-20-12-5-4-9(7-11(12)15)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid?
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43241951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).