3,6-bis(hydroxymethyl)piperidin-2-one

C7H13NO3 — CID 90792917

IUPAC3,6-bis(hydroxymethyl)piperidin-2-one
SMILESO=C1NC(CO)CCC1CO
InChIInChI=1S/C7H13NO3/c9-3-5-1-2-6(4-10)8-7(5)11/h5-6,9-10H,1-4H2,(H,8,11)
InChIKeyHKIMMMMGQYKJDN-UHFFFAOYSA-N
MW159.18 g/mol
LogP-1.13
Rot. Bonds2

About 3,6-bis(hydroxymethyl)piperidin-2-one

3,6-bis(hydroxymethyl)piperidin-2-one (PubChem CID 90792917) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3,6-bis(hydroxymethyl)piperidin-2-one.

Molecular Properties

Compound Name3,6-bis(hydroxymethyl)piperidin-2-one
PubChem CID90792917
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3,6-bis(hydroxymethyl)piperidin-2-one
SMILESO=C1NC(CO)CCC1CO
InChIInChI=1S/C7H13NO3/c9-3-5-1-2-6(4-10)8-7(5)11/h5-6,9-10H,1-4H2,(H,8,11)
InChIKeyHKIMMMMGQYKJDN-UHFFFAOYSA-N
XLogP-1.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(hydroxymethyl)piperidin-2-one?
The IUPAC name of 3,6-bis(hydroxymethyl)piperidin-2-one (CID 90792917) is 3,6-bis(hydroxymethyl)piperidin-2-one.
What is the SMILES notation for 3,6-bis(hydroxymethyl)piperidin-2-one?
The canonical SMILES for 3,6-bis(hydroxymethyl)piperidin-2-one is O=C1NC(CO)CCC1CO.
What is the InChIKey of 3,6-bis(hydroxymethyl)piperidin-2-one?
The InChIKey is HKIMMMMGQYKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c9-3-5-1-2-6(4-10)8-7(5)11/h5-6,9-10H,1-4H2,(H,8,11).
What are the key properties of 3,6-bis(hydroxymethyl)piperidin-2-one?
3,6-bis(hydroxymethyl)piperidin-2-one has a molecular weight of 159.18 g/mol, XLogP of -1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(hydroxymethyl)piperidin-2-one is sourced from PubChem (CID 90792917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).