2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one

C15H21NO4 — CID 82064545

IUPAC2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
SMILESCc1occc(=O)c1OCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H21NO4/c1-11-3-7-16(8-4-11)14(18)6-10-20-15-12(2)19-9-5-13(15)17/h5,9,11H,3-4,6-8,10H2,1-2H3
InChIKeyYVJRISGHWJHMJI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one

2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one (PubChem CID 82064545) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one.

Molecular Properties

Compound Name2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
PubChem CID82064545
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
SMILESCc1occc(=O)c1OCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H21NO4/c1-11-3-7-16(8-4-11)14(18)6-10-20-15-12(2)19-9-5-13(15)17/h5,9,11H,3-4,6-8,10H2,1-2H3
InChIKeyYVJRISGHWJHMJI-UHFFFAOYSA-N
XLogP1.98
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
CID 82063959
2-Methyl-3-(3-oxo-3-piperidin-1-ylpropoxy)pyran-4-one
CID 82064543
2-Methyl-3-(3-morpholin-4-yl-3-oxopropoxy)pyran-4-one
CID 82064547
5-[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
CID 136535353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The IUPAC name of 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one (CID 82064545) is 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one.
What is the SMILES notation for 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The canonical SMILES for 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one is Cc1occc(=O)c1OCCC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The InChIKey is YVJRISGHWJHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-3-7-16(8-4-11)14(18)6-10-20-15-12(2)19-9-5-13(15)17/h5,9,11H,3-4,6-8,10H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one has a molecular weight of 279.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one is sourced from PubChem (CID 82064545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).