[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate

C17H21NO2 — CID 744308

IUPAC[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C[C@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14-,17-/m0/s1
InChIKeyOASDVQSPONGSRY-ZQIUZPCESA-N
MW271.36 g/mol
LogP2.58
Rot. Bonds2

About [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate

[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate (PubChem CID 744308) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
PubChem CID744308
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C[C@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14-,17-/m0/s1
InChIKeyOASDVQSPONGSRY-ZQIUZPCESA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride
CID 3066426
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
CID 23265401
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 7065690
[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
(2S,4S,5S)-N,N,1,2,5-pentamethyl-4-phenylpiperidin-4-amine
CID 915263
(1-methylcyclopropyl) benzoate
CID 14416714

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate?
The IUPAC name of [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate (CID 744308) is [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate?
The canonical SMILES for [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate is C#C[C@]1(OC(=O)c2ccccc2)C[C@H](C)N(C)C[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate?
The InChIKey is OASDVQSPONGSRY-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14-,17-/m0/s1.
What are the key properties of [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate?
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate has a molecular weight of 271.36 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 744308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).