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

C21H28N2O7 — CID 34140523

IUPACethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H28N2O7/c1-4-29-21(26)23-11-9-16(10-12-23)22-19(24)14-30-20(25)8-6-15-5-7-17(27-2)18(13-15)28-3/h5-8,13,16H,4,9-12,14H2,1-3H3,(H,22,24)/b8-6+
InChIKeyVZPUYRJRGJMKSH-SOFGYWHQSA-N
MW420.46 g/mol
LogP2.00
Rot. Bonds8

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

ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate (PubChem CID 34140523) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
PubChem CID34140523
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Nameethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H28N2O7/c1-4-29-21(26)23-11-9-16(10-12-23)22-19(24)14-30-20(25)8-6-15-5-7-17(27-2)18(13-15)28-3/h5-8,13,16H,4,9-12,14H2,1-3H3,(H,22,24)/b8-6+
InChIKeyVZPUYRJRGJMKSH-SOFGYWHQSA-N
XLogP2.00
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]piperidine-1-carboxylate
CID 46798927
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653888
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
ethyl 4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
CID 8663471
ethyl 4-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34870859
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
(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-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate (CID 34140523) is ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The InChIKey is VZPUYRJRGJMKSH-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-4-29-21(26)23-11-9-16(10-12-23)22-19(24)14-30-20(25)8-6-15-5-7-17(27-2)18(13-15)28-3/h5-8,13,16H,4,9-12,14H2,1-3H3,(H,22,24)/b8-6+.
What are the key properties of ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 34140523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).