ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

C22H26N2O6 — CID 7537751

IUPACethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(OCC)cc2)CC1
InChIInChI=1S/C22H26N2O6/c1-3-28-19-7-5-16(6-8-19)13-18(14-23)22(27)30-15-20(25)24-11-9-17(10-12-24)21(26)29-4-2/h5-8,13,17H,3-4,9-12,15H2,1-2H3/b18-13+
InChIKeyHGIFKRLHWMDBBR-QGOAFFKASA-N
MW414.46 g/mol
LogP2.34
Rot. Bonds8

About ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 7537751) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID7537751
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(OCC)cc2)CC1
InChIInChI=1S/C22H26N2O6/c1-3-28-19-7-5-16(6-8-19)13-18(14-23)22(27)30-15-20(25)24-11-9-17(10-12-24)21(26)29-4-2/h5-8,13,17H,3-4,9-12,15H2,1-2H3/b18-13+
InChIKeyHGIFKRLHWMDBBR-QGOAFFKASA-N
XLogP2.34
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537702
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516715
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 111434203
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 47015829
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
ethyl 1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47010681
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 7537751) is ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is HGIFKRLHWMDBBR-QGOAFFKASA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-28-19-7-5-16(6-8-19)13-18(14-23)22(27)30-15-20(25)24-11-9-17(10-12-24)21(26)29-4-2/h5-8,13,17H,3-4,9-12,15H2,1-2H3/b18-13+.
What are the key properties of ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).