(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate

C15H21NO2 — CID 125489173

IUPAC(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#CC#CCN1CCCCC1
InChIInChI=1S/C15H21NO2/c1-14(17)18-15(2,3)10-6-4-7-11-16-12-8-5-9-13-16/h5,8-9,11-13H2,1-3H3
InChIKeyFPVDLQPZUNOVLE-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.82
Rot. Bonds2

About (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate

(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate (PubChem CID 125489173) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate
PubChem CID125489173
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#CC#CCN1CCCCC1
InChIInChI=1S/C15H21NO2/c1-14(17)18-15(2,3)10-6-4-7-11-16-12-8-5-9-13-16/h5,8-9,11-13H2,1-3H3
InChIKeyFPVDLQPZUNOVLE-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.82
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

(3-Methyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
CID 2840186
(3-Ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
CID 754759
1-(Piperidin-1-YL)hept-2-YN-4-YL acetate
CID 2852914
(4-Ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate
CID 3106172
N-(4-acetoxybut-2-inyl)piperidine
CID 338661
Tert-butyl 3-piperidin-1-ylpropanoate
CID 68196441
Acetic acid, 1-isopropyl-1-methyl-4-(1-piperidyl)-2-butynyl ester
CID 538256
(1-Butyl-4-methylpiperidin-4-yl) propanoate
CID 3048586
3-Methyl-1-pentyn-3-yl piperidineacetate
CID 24842510
2-Methyl-5-(4-methylpiperazin-1-yl)pent-3-yn-2-yl acetate
CID 781275
(2-Methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate
CID 793969
6-Piperidin-1-ylhex-4-yn-3-yl acetate
CID 2840887

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate?
The IUPAC name of (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate (CID 125489173) is (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate.
What is the SMILES notation for (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate?
The canonical SMILES for (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate is CC(=O)OC(C)(C)C#CC#CCN1CCCCC1.
What is the InChIKey of (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate?
The InChIKey is FPVDLQPZUNOVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-14(17)18-15(2,3)10-6-4-7-11-16-12-8-5-9-13-16/h5,8-9,11-13H2,1-3H3.
What are the key properties of (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate?
(2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate has a molecular weight of 247.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-piperidin-1-ylhepta-3,5-diyn-2-yl) acetate is sourced from PubChem (CID 125489173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).