ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

C22H29NO8 — CID 31983589

IUPACethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cc(OC)c(OC)cc2OC)CC1
InChIInChI=1S/C22H29NO8/c1-5-30-22(26)15-8-10-23(11-9-15)20(24)14-31-21(25)7-6-16-12-18(28-3)19(29-4)13-17(16)27-2/h6-7,12-13,15H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyJJGBUMNDJBBKPP-VOTSOKGWSA-N
MW435.47 g/mol
LogP2.07
Rot. Bonds9

About ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 31983589) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID31983589
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Nameethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cc(OC)c(OC)cc2OC)CC1
InChIInChI=1S/C22H29NO8/c1-5-30-22(26)15-8-10-23(11-9-15)20(24)14-31-21(25)7-6-16-12-18(28-3)19(29-4)13-17(16)27-2/h6-7,12-13,15H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyJJGBUMNDJBBKPP-VOTSOKGWSA-N
XLogP2.07
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 8698519
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7867913
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55467724
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
ethyl 4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8663471
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46669682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 31983589) is ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cc(OC)c(OC)cc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is JJGBUMNDJBBKPP-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H29NO8/c1-5-30-22(26)15-8-10-23(11-9-15)20(24)14-31-21(25)7-6-16-12-18(28-3)19(29-4)13-17(16)27-2/h6-7,12-13,15H,5,8-11,14H2,1-4H3/b7-6+.
What are the key properties of ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 31983589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).