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

C12H22N2O2 — CID 63887904

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
SMILESO=C1CC(N2CCCCC2CO)CCCN1
InChIInChI=1S/C12H22N2O2/c15-9-11-4-1-2-7-14(11)10-5-3-6-13-12(16)8-10/h10-11,15H,1-9H2,(H,13,16)
InChIKeyLXKFEERXNUBOJO-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.50
Rot. Bonds2

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

4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one (PubChem CID 63887904) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
PubChem CID63887904
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one
SMILESO=C1CC(N2CCCCC2CO)CCCN1
InChIInChI=1S/C12H22N2O2/c15-9-11-4-1-2-7-14(11)10-5-3-6-13-12(16)8-10/h10-11,15H,1-9H2,(H,13,16)
InChIKeyLXKFEERXNUBOJO-UHFFFAOYSA-N
XLogP0.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one (CID 63887904) is 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one is O=C1CC(N2CCCCC2CO)CCCN1.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The InChIKey is LXKFEERXNUBOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-9-11-4-1-2-7-14(11)10-5-3-6-13-12(16)8-10/h10-11,15H,1-9H2,(H,13,16).
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 63887904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).