2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one

C11H21NO3 — CID 50937007

IUPAC2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one
SMILESCCC(CO)(CO)C(=O)N1CCCCC1
InChIInChI=1S/C11H21NO3/c1-2-11(8-13,9-14)10(15)12-6-4-3-5-7-12/h13-14H,2-9H2,1H3
InChIKeyFHLCLAVNGNUNIK-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.38
Rot. Bonds4

About 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one

2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one (PubChem CID 50937007) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one
PubChem CID50937007
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one
SMILESCCC(CO)(CO)C(=O)N1CCCCC1
InChIInChI=1S/C11H21NO3/c1-2-11(8-13,9-14)10(15)12-6-4-3-5-7-12/h13-14H,2-9H2,1H3
InChIKeyFHLCLAVNGNUNIK-UHFFFAOYSA-N
XLogP0.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one (CID 50937007) is 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one is CCC(CO)(CO)C(=O)N1CCCCC1.
What is the InChIKey of 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one?
The InChIKey is FHLCLAVNGNUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-11(8-13,9-14)10(15)12-6-4-3-5-7-12/h13-14H,2-9H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one?
2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one has a molecular weight of 215.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 50937007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).