ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate

C17H21NO4 — CID 12778403

IUPACethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate
SMILESCCOC(=O)CCC1C(=O)CCCN1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-22-16(20)11-10-14-15(19)9-6-12-18(14)17(21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyREZIBAWOADKWAL-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.20
Rot. Bonds5

About ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate

ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate (PubChem CID 12778403) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate
PubChem CID12778403
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate
SMILESCCOC(=O)CCC1C(=O)CCCN1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-22-16(20)11-10-14-15(19)9-6-12-18(14)17(21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyREZIBAWOADKWAL-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate?
The IUPAC name of ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate (CID 12778403) is ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate is CCOC(=O)CCC1C(=O)CCCN1C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate?
The InChIKey is REZIBAWOADKWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-22-16(20)11-10-14-15(19)9-6-12-18(14)17(21)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate?
ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate has a molecular weight of 303.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate is sourced from PubChem (CID 12778403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).