[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C21H28ClNO5 — CID 7684035

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C21H28ClNO5/c1-5-27-21-17(22)11-16(12-18(21)26-4)9-10-20(25)28-13-19(24)23-14(2)7-6-8-15(23)3/h9-12,14-15H,5-8,13H2,1-4H3/b10-9+/t14-,15+
InChIKeyUUXBERLNQKWXHT-COAGHLHKSA-N
MW409.91 g/mol
LogP4.09
Rot. Bonds7

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 7684035) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID7684035
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C21H28ClNO5/c1-5-27-21-17(22)11-16(12-18(21)26-4)9-10-20(25)28-13-19(24)23-14(2)7-6-8-15(23)3/h9-12,14-15H,5-8,13H2,1-4H3/b10-9+/t14-,15+
InChIKeyUUXBERLNQKWXHT-COAGHLHKSA-N
XLogP4.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
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,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684029
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7847992
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683995

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 7684035) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1OC.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is UUXBERLNQKWXHT-COAGHLHKSA-N. The full InChI is InChI=1S/C21H28ClNO5/c1-5-27-21-17(22)11-16(12-18(21)26-4)9-10-20(25)28-13-19(24)23-14(2)7-6-8-15(23)3/h9-12,14-15H,5-8,13H2,1-4H3/b10-9+/t14-,15+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 409.91 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7684035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).