4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one

C11H21NO2 — CID 90038908

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)CN1CCCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3
InChIKeyLGGAPZXVOJFKFL-UHFFFAOYSA-N
MW199.29 g/mol
LogP0.92
Rot. Bonds4

About 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one

4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one (PubChem CID 90038908) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
PubChem CID90038908
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)CN1CCCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3
InChIKeyLGGAPZXVOJFKFL-UHFFFAOYSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one (CID 90038908) is 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one is CC(=O)C(C)CN1CCCC(CO)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The InChIKey is LGGAPZXVOJFKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3.
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one has a molecular weight of 199.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 90038908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).