1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate

C19H23NO5 — CID 118960435

IUPAC1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
SMILESC=CCC1(C(=O)OCC)CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C19H23NO5/c1-3-10-19(17(22)24-4-2)11-12-20(13-16(19)21)18(23)25-14-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3
InChIKeyUSGQBJSIABEMGY-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.72
Rot. Bonds6

About 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate (PubChem CID 118960435) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
PubChem CID118960435
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
SMILESC=CCC1(C(=O)OCC)CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C19H23NO5/c1-3-10-19(17(22)24-4-2)11-12-20(13-16(19)21)18(23)25-14-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3
InChIKeyUSGQBJSIABEMGY-UHFFFAOYSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
CID 21260993
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate (CID 118960435) is 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate is C=CCC1(C(=O)OCC)CCN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate?
The InChIKey is USGQBJSIABEMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-10-19(17(22)24-4-2)11-12-20(13-16(19)21)18(23)25-14-15-8-6-5-7-9-15/h3,5-9H,1,4,10-14H2,2H3.
What are the key properties of 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 118960435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).