ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate

C12H19NO4 — CID 50999898

IUPACethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)8-11(15)10-4-6-13(7-5-10)9(2)14/h10H,3-8H2,1-2H3
InChIKeyBVEKZPCKQKMXMB-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.77
Rot. Bonds4

About ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate

ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate (PubChem CID 50999898) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate
PubChem CID50999898
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)8-11(15)10-4-6-13(7-5-10)9(2)14/h10H,3-8H2,1-2H3
InChIKeyBVEKZPCKQKMXMB-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate (CID 50999898) is ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1CCN(C(C)=O)CC1.
What is the InChIKey of ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate?
The InChIKey is BVEKZPCKQKMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-12(16)8-11(15)10-4-6-13(7-5-10)9(2)14/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate?
ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate has a molecular weight of 241.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate is sourced from PubChem (CID 50999898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).