[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate

C17H21NO5 — CID 139547418

IUPAC[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate
SMILESCCOC(=O)CCC1CN(OC(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)9-8-14-12-18(11-10-15(14)19)23-17(21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyFTZZQHOJPFGHGG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.99
Rot. Bonds6

About [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate

[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate (PubChem CID 139547418) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate.

Molecular Properties

Compound Name[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate
PubChem CID139547418
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate
SMILESCCOC(=O)CCC1CN(OC(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)9-8-14-12-18(11-10-15(14)19)23-17(21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyFTZZQHOJPFGHGG-UHFFFAOYSA-N
XLogP1.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate
CID 12778403
[(3R)-3-[(R)-amino-(N-propanoylanilino)methyl]piperidin-1-yl] benzoate
CID 159212051
benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
CID 158970570
CID 158970570
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
1-benzoyl-3-ethylpiperidin-4-one
CID 114508143
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
[3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidin-1-yl] benzoate
CID 163553102
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate?
The IUPAC name of [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate (CID 139547418) is [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate.
What is the SMILES notation for [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate?
The canonical SMILES for [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate is CCOC(=O)CCC1CN(OC(=O)c2ccccc2)CCC1=O.
What is the InChIKey of [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate?
The InChIKey is FTZZQHOJPFGHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-22-16(20)9-8-14-12-18(11-10-15(14)19)23-17(21)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate?
[3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate has a molecular weight of 319.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-3-oxopropyl)-4-oxopiperidin-1-yl] benzoate is sourced from PubChem (CID 139547418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).