[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C17H22BrNO4 — CID 2531086

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)c1
InChIInChI=1S/C17H22BrNO4/c1-11-5-4-6-12(2)19(11)16(20)10-23-17(21)14-9-13(22-3)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3/t11-,12-/m1/s1
InChIKeyKZSMLVVFYGDVQM-VXGBXAGGSA-N
MW384.27 g/mol
LogP3.40
Rot. Bonds4

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2531086) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2531086
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)c1
InChIInChI=1S/C17H22BrNO4/c1-11-5-4-6-12(2)19(11)16(20)10-23-17(21)14-9-13(22-3)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3/t11-,12-/m1/s1
InChIKeyKZSMLVVFYGDVQM-VXGBXAGGSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809019
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500357
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 7835922
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952003
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2531086) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)c1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is KZSMLVVFYGDVQM-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-11-5-4-6-12(2)19(11)16(20)10-23-17(21)14-9-13(22-3)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 384.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2531086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).