ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate

C20H28N2O3 — CID 56537888

IUPACethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESC=C1CCN(C(=O)/C=C/c2c(C(=O)OCC)c(C)n(CC)c2C)CC1
InChIInChI=1S/C20H28N2O3/c1-6-22-15(4)17(19(16(22)5)20(24)25-7-2)8-9-18(23)21-12-10-14(3)11-13-21/h8-9H,3,6-7,10-13H2,1-2,4-5H3/b9-8+
InChIKeyHSEIICXNFDQDHL-CMDGGOBGSA-N
MW344.46 g/mol
LogP3.49
Rot. Bonds5

About ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate (PubChem CID 56537888) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
PubChem CID56537888
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESC=C1CCN(C(=O)/C=C/c2c(C(=O)OCC)c(C)n(CC)c2C)CC1
InChIInChI=1S/C20H28N2O3/c1-6-22-15(4)17(19(16(22)5)20(24)25-7-2)8-9-18(23)21-12-10-14(3)11-13-21/h8-9H,3,6-7,10-13H2,1-2,4-5H3/b9-8+
InChIKeyHSEIICXNFDQDHL-CMDGGOBGSA-N
XLogP3.49
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate (CID 56537888) is ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate is C=C1CCN(C(=O)/C=C/c2c(C(=O)OCC)c(C)n(CC)c2C)CC1.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The InChIKey is HSEIICXNFDQDHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-6-22-15(4)17(19(16(22)5)20(24)25-7-2)8-9-18(23)21-12-10-14(3)11-13-21/h8-9H,3,6-7,10-13H2,1-2,4-5H3/b9-8+.
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate is sourced from PubChem (CID 56537888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).