prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate

C18H21NO4 — CID 89317955

IUPACprop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(CC)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-13-23-17(22)18(4-2)11-8-12-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3
InChIKeyCVVGOWUICMBHNL-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.57
Rot. Bonds5

About prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate

prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate (PubChem CID 89317955) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
PubChem CID89317955
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameprop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
SMILESC=CCOC(=O)C1(CC)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-13-23-17(22)18(4-2)11-8-12-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3
InChIKeyCVVGOWUICMBHNL-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.57
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzoyl-3-methylpiperidine-3-carboxylate
CID 18760283
Ethyl 1-(3-chlorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49790829
Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
Ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943861
Ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943904
Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
Ethyl 3-methyl-1-(4-phenylbenzoyl)piperidine-3-carboxylate
CID 49790080
(2-Methoxypiperidin-1-yl)-phenylmethanone
CID 359208
Ethyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 2905457
Ethyl (1-benzoyl-4-piperidinylidene)acetate
CID 358294
Ethyl 1-(2-fluorobenzoyl)piperidine-3-carboxylate
CID 3528666
Methyl [1-(4-methylbenzoyl)piperidin-4-YL]acetate
CID 17609608

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate (CID 89317955) is prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate is C=CCOC(=O)C1(CC)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate?
The InChIKey is CVVGOWUICMBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-13-23-17(22)18(4-2)11-8-12-19(16(18)21)15(20)14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3.
What are the key properties of prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate?
prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 89317955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).