ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate

C24H25NO4 — CID 175190047

IUPACethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC=Cc2ccccc2)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H25NO4/c1-2-29-23(28)24(16-9-13-19-11-5-3-6-12-19)17-10-18-25(22(24)27)21(26)20-14-7-4-8-15-20/h3-9,11-15H,2,10,16-18H2,1H3
InChIKeyAPAKUURUTZFGDP-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.10
Rot. Bonds6

About ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate

ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate (PubChem CID 175190047) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
PubChem CID175190047
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC=Cc2ccccc2)CCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H25NO4/c1-2-29-23(28)24(16-9-13-19-11-5-3-6-12-19)17-10-18-25(22(24)27)21(26)20-14-7-4-8-15-20/h3-9,11-15H,2,10,16-18H2,1H3
InChIKeyAPAKUURUTZFGDP-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 138595276
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25453067
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
ethyl (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25282717
ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 42526806
ethyl (3R)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 42392106
ethyl (3R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-oxooxane-3-carboxylate
CID 138616018
ethyl (3R)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450865
ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 25450867
ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 45230194
tert-butyl 2-[2-(1-benzoyl-2-oxo-3-prop-2-enoxycarbonylpiperidin-3-yl)ethyl]indole-1-carboxylate
CID 102132313

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate (CID 175190047) is ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate is CCOC(=O)C1(CC=Cc2ccccc2)CCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate?
The InChIKey is APAKUURUTZFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-2-29-23(28)24(16-9-13-19-11-5-3-6-12-19)17-10-18-25(22(24)27)21(26)20-14-7-4-8-15-20/h3-9,11-15H,2,10,16-18H2,1H3.
What are the key properties of ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate?
ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate is sourced from PubChem (CID 175190047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).