ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate

C18H23NO3 — CID 69085099

IUPACethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H23NO3/c1-3-11-18(17(21)22-4-2)14-19(12-10-16(18)20)13-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3
InChIKeyVZGGGFBSRPPRHZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.59
Rot. Bonds6

About ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate

ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate (PubChem CID 69085099) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate
PubChem CID69085099
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C18H23NO3/c1-3-11-18(17(21)22-4-2)14-19(12-10-16(18)20)13-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3
InChIKeyVZGGGFBSRPPRHZ-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate (CID 69085099) is ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate is C=CCC1(C(=O)OCC)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is VZGGGFBSRPPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-11-18(17(21)22-4-2)14-19(12-10-16(18)20)13-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3.
What are the key properties of ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate?
ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-oxo-3-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 69085099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).