[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C17H22BrNO5 — CID 46627369

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(OC)c1Br
InChIInChI=1S/C17H22BrNO5/c1-11-6-4-5-7-19(11)15(20)10-24-17(21)12-8-13(22-2)16(18)14(9-12)23-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyIVXAOUZVQLOOLA-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.02
Rot. Bonds5

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 46627369) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID46627369
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(OC)c1Br
InChIInChI=1S/C17H22BrNO5/c1-11-6-4-5-7-19(11)15(20)10-24-17(21)12-8-13(22-2)16(18)14(9-12)23-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyIVXAOUZVQLOOLA-UHFFFAOYSA-N
XLogP3.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557942
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988475
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 2582023
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556660
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 46627369) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)N2CCCCC2C)cc(OC)c1Br.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is IVXAOUZVQLOOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-11-6-4-5-7-19(11)15(20)10-24-17(21)12-8-13(22-2)16(18)14(9-12)23-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 400.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 46627369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).