methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate

C15H23NO4 — CID 10850406

IUPACmethyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate
SMILESC=CCCCN1CCCC(C)(C(=O)CC(=O)OC)C1=O
InChIInChI=1S/C15H23NO4/c1-4-5-6-9-16-10-7-8-15(2,14(16)19)12(17)11-13(18)20-3/h4H,1,5-11H2,2-3H3
InChIKeyWJDWKCFZDQWRPL-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.71
Rot. Bonds7

About methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate

methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate (PubChem CID 10850406) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate
PubChem CID10850406
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate
SMILESC=CCCCN1CCCC(C)(C(=O)CC(=O)OC)C1=O
InChIInChI=1S/C15H23NO4/c1-4-5-6-9-16-10-7-8-15(2,14(16)19)12(17)11-13(18)20-3/h4H,1,5-11H2,2-3H3
InChIKeyWJDWKCFZDQWRPL-UHFFFAOYSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate (CID 10850406) is methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate is C=CCCCN1CCCC(C)(C(=O)CC(=O)OC)C1=O.
What is the InChIKey of methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate?
The InChIKey is WJDWKCFZDQWRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-5-6-9-16-10-7-8-15(2,14(16)19)12(17)11-13(18)20-3/h4H,1,5-11H2,2-3H3.
What are the key properties of methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate?
methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate has a molecular weight of 281.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-2-oxo-1-pent-4-enylpiperidin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 10850406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).