(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one

C10H15NO — CID 6355719

IUPAC(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
SMILESC#CCN1C[C@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/t8-,9-/m0/s1
InChIKeyQKOONSQMCOIEKG-IUCAKERBSA-N
MW165.24 g/mol
LogP0.92
Rot. Bonds1

About (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one

(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one (PubChem CID 6355719) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
PubChem CID6355719
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
SMILESC#CCN1C[C@H](C)C(=O)C[C@@H]1C
InChIInChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/t8-,9-/m0/s1
InChIKeyQKOONSQMCOIEKG-IUCAKERBSA-N
XLogP0.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one?
The IUPAC name of (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one (CID 6355719) is (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one?
The canonical SMILES for (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one is C#CCN1C[C@H](C)C(=O)C[C@@H]1C.
What is the InChIKey of (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one?
The InChIKey is QKOONSQMCOIEKG-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one?
(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one has a molecular weight of 165.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one is sourced from PubChem (CID 6355719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).