[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

C18H22BrNO5 — CID 8656097

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1O
InChIInChI=1S/C18H22BrNO5/c1-12-5-3-4-8-20(12)16(21)11-25-17(22)7-6-13-9-14(19)18(23)15(10-13)24-2/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyJVSKHDMSAQFXKL-NNNHXZLVSA-N
MW412.28 g/mol
LogP3.12
Rot. Bonds5

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8656097) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8656097
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1O
InChIInChI=1S/C18H22BrNO5/c1-12-5-3-4-8-20(12)16(21)11-25-17(22)7-6-13-9-14(19)18(23)15(10-13)24-2/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyJVSKHDMSAQFXKL-NNNHXZLVSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675201
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 46627369
[2-(diethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656025
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664788
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675061
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656077
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656064
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656243

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (CID 8656097) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2CCCC[C@H]2C)cc(Br)c1O.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is JVSKHDMSAQFXKL-NNNHXZLVSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-12-5-3-4-8-20(12)16(21)11-25-17(22)7-6-13-9-14(19)18(23)15(10-13)24-2/h6-7,9-10,12,23H,3-5,8,11H2,1-2H3/b7-6+/t12-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 412.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 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] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8656097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).