ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate

C29H37NO3 — CID 10939259

IUPACethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1[C@H](c2ccc(C)cc2)[C@@H](CC)C(=O)[C@@H](CC)[C@@H]1c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C29H37NO3/c1-7-24-26(22-14-10-19(4)11-15-22)30(18-21(6)29(32)33-9-3)27(25(8-2)28(24)31)23-16-12-20(5)13-17-23/h10-17,24-27H,6-9,18H2,1-5H3/t24-,25+,26-,27+
InChIKeyAAVODLTYDIKQLE-IAFDGEETSA-N
MW447.62 g/mol
LogP6.14
Rot. Bonds8

About ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate

ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate (PubChem CID 10939259) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate
PubChem CID10939259
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Nameethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate
SMILESC=C(CN1[C@H](c2ccc(C)cc2)[C@@H](CC)C(=O)[C@@H](CC)[C@@H]1c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C29H37NO3/c1-7-24-26(22-14-10-19(4)11-15-22)30(18-21(6)29(32)33-9-3)27(25(8-2)28(24)31)23-16-12-20(5)13-17-23/h10-17,24-27H,6-9,18H2,1-5H3/t24-,25+,26-,27+
InChIKeyAAVODLTYDIKQLE-IAFDGEETSA-N
XLogP6.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 162411306
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CID 104967846
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CID 82750632
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
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CID 20503523
ethyl 2-[[4-(3,4-dimethoxyphenyl)-3-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]methyl]prop-2-enoate
CID 67905483
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
(3S,4S)-3-amino-1-(4-ethoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124504187
methyl 2-[(2R,3S)-3-methyl-2-(4-methylphenyl)-4-oxoazetidin-1-yl]acetate
CID 102308817
(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid
CID 124815496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate (CID 10939259) is ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate is C=C(CN1[C@H](c2ccc(C)cc2)[C@@H](CC)C(=O)[C@@H](CC)[C@@H]1c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate?
The InChIKey is AAVODLTYDIKQLE-IAFDGEETSA-N. The full InChI is InChI=1S/C29H37NO3/c1-7-24-26(22-14-10-19(4)11-15-22)30(18-21(6)29(32)33-9-3)27(25(8-2)28(24)31)23-16-12-20(5)13-17-23/h10-17,24-27H,6-9,18H2,1-5H3/t24-,25+,26-,27+.
What are the key properties of ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate?
ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate has a molecular weight of 447.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,5R,6S)-3,5-diethyl-2,6-bis(4-methylphenyl)-4-oxopiperidin-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 10939259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).