[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

C18H24BrNO5 — CID 7557942

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1OC
InChIInChI=1S/C18H24BrNO5/c1-4-24-15-10-13(9-14(19)17(15)23-3)18(22)25-11-16(21)20-8-6-5-7-12(20)2/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1
InChIKeyWTCGNVGREZKHGH-GFCCVEGCSA-N
MW414.30 g/mol
LogP3.41
Rot. Bonds6

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 7557942) has the molecular formula C18H24BrNO5 and a molecular weight of 414.30 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID7557942
Molecular FormulaC18H24BrNO5
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1OC
InChIInChI=1S/C18H24BrNO5/c1-4-24-15-10-13(9-14(19)17(15)23-3)18(22)25-11-16(21)20-8-6-5-7-12(20)2/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1
InChIKeyWTCGNVGREZKHGH-GFCCVEGCSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 46627369
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8879918
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
CID 25489180
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (CID 7557942) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1OC.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is WTCGNVGREZKHGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24BrNO5/c1-4-24-15-10-13(9-14(19)17(15)23-3)18(22)25-11-16(21)20-8-6-5-7-12(20)2/h9-10,12H,4-8,11H2,1-3H3/t12-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 414.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7557942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).