3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one

C15H27NO3 — CID 176581406

IUPAC3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)COC1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H27NO3/c1-11(2)14(17)9-16-7-5-13(6-8-16)19-10-15(18)12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyNQLGKLDZLPJGBH-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.92
Rot. Bonds7

About 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one

3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one (PubChem CID 176581406) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one
PubChem CID176581406
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)COC1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H27NO3/c1-11(2)14(17)9-16-7-5-13(6-8-16)19-10-15(18)12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyNQLGKLDZLPJGBH-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one (CID 176581406) is 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one is CC(C)C(=O)COC1CCN(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one?
The InChIKey is NQLGKLDZLPJGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(2)14(17)9-16-7-5-13(6-8-16)19-10-15(18)12(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one?
3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one has a molecular weight of 269.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-2-oxobutoxy)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 176581406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).