(2S,5S)-2,5-dimethylpiperidin-4-one

C7H13NO — CID 7034898

IUPAC(2S,5S)-2,5-dimethylpiperidin-4-one
SMILESC[C@H]1CC(=O)[C@@H](C)CN1
InChIInChI=1S/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyKZAGJHDAWXVDQX-WDSKDSINSA-N
MW127.19 g/mol
LogP0.57
Rot. Bonds

About (2S,5S)-2,5-dimethylpiperidin-4-one

(2S,5S)-2,5-dimethylpiperidin-4-one (PubChem CID 7034898) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethylpiperidin-4-one
PubChem CID7034898
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S,5S)-2,5-dimethylpiperidin-4-one
SMILESC[C@H]1CC(=O)[C@@H](C)CN1
InChIInChI=1S/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyKZAGJHDAWXVDQX-WDSKDSINSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethylpiperidin-4-one?
The IUPAC name of (2S,5S)-2,5-dimethylpiperidin-4-one (CID 7034898) is (2S,5S)-2,5-dimethylpiperidin-4-one.
What is the SMILES notation for (2S,5S)-2,5-dimethylpiperidin-4-one?
The canonical SMILES for (2S,5S)-2,5-dimethylpiperidin-4-one is C[C@H]1CC(=O)[C@@H](C)CN1.
What is the InChIKey of (2S,5S)-2,5-dimethylpiperidin-4-one?
The InChIKey is KZAGJHDAWXVDQX-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethylpiperidin-4-one?
(2S,5S)-2,5-dimethylpiperidin-4-one has a molecular weight of 127.19 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethylpiperidin-4-one is sourced from PubChem (CID 7034898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).