(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol

C10H17NO — CID 6546232

IUPAC(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol
SMILESC#C[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C10H17NO/c1-5-10(12)6-9(3)11(4)7-8(10)2/h1,8-9,12H,6-7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyFEJXBZLEEWFRFF-AEJSXWLSSA-N
MW167.25 g/mol
LogP0.71
Rot. Bonds

About (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol

(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol (PubChem CID 6546232) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol
PubChem CID6546232
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol
SMILESC#C[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C10H17NO/c1-5-10(12)6-9(3)11(4)7-8(10)2/h1,8-9,12H,6-7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyFEJXBZLEEWFRFF-AEJSXWLSSA-N
XLogP0.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
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 (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol?
The IUPAC name of (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol (CID 6546232) is (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol is C#C[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C.
What is the InChIKey of (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol?
The InChIKey is FEJXBZLEEWFRFF-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-10(12)6-9(3)11(4)7-8(10)2/h1,8-9,12H,6-7H2,2-4H3/t8-,9+,10-/m0/s1.
What are the key properties of (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol?
(2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol has a molecular weight of 167.25 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-ol is sourced from PubChem (CID 6546232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).