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

C21H27NO7 — CID 6068686

IUPACethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)CC1
InChIInChI=1S/C21H27NO7/c1-4-28-21(25)16-10-12-22(13-11-16)18(23)14-29-19(24)9-8-15-6-5-7-17(26-2)20(15)27-3/h5-9,16H,4,10-14H2,1-3H3/b9-8+
InChIKeyOAMTVLGIKWTWCF-CMDGGOBGSA-N
MW405.45 g/mol
LogP2.06
Rot. Bonds8

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

ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 6068686) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID6068686
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Nameethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)CC1
InChIInChI=1S/C21H27NO7/c1-4-28-21(25)16-10-12-22(13-11-16)18(23)14-29-19(24)9-8-15-6-5-7-17(26-2)20(15)27-3/h5-9,16H,4,10-14H2,1-3H3/b9-8+
InChIKeyOAMTVLGIKWTWCF-CMDGGOBGSA-N
XLogP2.06
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 6068686) is ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)CC1.
What is the InChIKey of ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is OAMTVLGIKWTWCF-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H27NO7/c1-4-28-21(25)16-10-12-22(13-11-16)18(23)14-29-19(24)9-8-15-6-5-7-17(26-2)20(15)27-3/h5-9,16H,4,10-14H2,1-3H3/b9-8+.
What are the key properties of ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.06, 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)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 6068686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).