(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one

C9H15NO2 — CID 71381735

IUPAC(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one
SMILESCC(=O)N1C[C@@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C9H15NO2/c1-6-5-10(8(3)11)7(2)4-9(6)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyNDINGZGLMDDTIH-RQJHMYQMSA-N
MW169.22 g/mol
LogP0.83
Rot. Bonds

About (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one

(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one (PubChem CID 71381735) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one
PubChem CID71381735
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one
SMILESCC(=O)N1C[C@@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C9H15NO2/c1-6-5-10(8(3)11)7(2)4-9(6)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyNDINGZGLMDDTIH-RQJHMYQMSA-N
XLogP0.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one?
The IUPAC name of (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one (CID 71381735) is (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one.
What is the SMILES notation for (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one?
The canonical SMILES for (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one is CC(=O)N1C[C@@H](C)C(=O)C[C@@H]1C.
What is the InChIKey of (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one?
The InChIKey is NDINGZGLMDDTIH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-5-10(8(3)11)7(2)4-9(6)12/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one?
(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one has a molecular weight of 169.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one is sourced from PubChem (CID 71381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).