methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate

C14H21NO3 — CID 123376445

IUPACmethyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate
SMILESCC=CC(=CC)C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H21NO3/c1-4-6-11(5-2)13(16)15-9-7-12(8-10-15)14(17)18-3/h4-6,12H,7-10H2,1-3H3
InChIKeyFWLPCCJPQDELHJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.92
Rot. Bonds3

About methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate

methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate (PubChem CID 123376445) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate
PubChem CID123376445
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate
SMILESCC=CC(=CC)C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H21NO3/c1-4-6-11(5-2)13(16)15-9-7-12(8-10-15)14(17)18-3/h4-6,12H,7-10H2,1-3H3
InChIKeyFWLPCCJPQDELHJ-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate (CID 123376445) is methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate is CC=CC(=CC)C(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate?
The InChIKey is FWLPCCJPQDELHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-6-11(5-2)13(16)15-9-7-12(8-10-15)14(17)18-3/h4-6,12H,7-10H2,1-3H3.
What are the key properties of methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate?
methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethylidenepent-3-enoyl)piperidine-4-carboxylate is sourced from PubChem (CID 123376445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).