1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

C12H23NO2 — CID 58394519

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3
InChIKeyPKOUSNJBAJBTPU-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds2

About 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 58394519) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID58394519
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3
InChIKeyPKOUSNJBAJBTPU-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 58394519) is 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is PKOUSNJBAJBTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)8-11(15)13-6-4-10(9-14)5-7-13/h10,14H,4-9H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58394519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).