1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid

C16H20BrNO5 — CID 45427057

IUPAC1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C16H20BrNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyDNAIJFFTHMROPA-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid

1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 45427057) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID45427057
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C16H20BrNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21)
InChIKeyDNAIJFFTHMROPA-UHFFFAOYSA-N
XLogP2.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid (CID 45427057) is 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid is CCOc1c(Br)cc(C(=O)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is DNAIJFFTHMROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-3-23-14-12(17)8-11(9-13(14)22-2)15(19)18-6-4-10(5-7-18)16(20)21/h8-10H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid?
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 386.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 45427057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).