1-piperidin-1-ylhept-2-yn-4-yl acetate

C14H23NO2 — CID 2852914

IUPAC1-piperidin-1-ylhept-2-yn-4-yl acetate
SMILESCCCC(C#CCN1CCCCC1)OC(C)=O
InChIInChI=1S/C14H23NO2/c1-3-8-14(17-13(2)16)9-7-12-15-10-5-4-6-11-15/h14H,3-6,8,10-12H2,1-2H3
InChIKeyNUFWBIMQOSXYKM-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.21
Rot. Bonds4

About 1-piperidin-1-ylhept-2-yn-4-yl acetate

1-piperidin-1-ylhept-2-yn-4-yl acetate (PubChem CID 2852914) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-piperidin-1-ylhept-2-yn-4-yl acetate.

Molecular Properties

Compound Name1-piperidin-1-ylhept-2-yn-4-yl acetate
PubChem CID2852914
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-piperidin-1-ylhept-2-yn-4-yl acetate
SMILESCCCC(C#CCN1CCCCC1)OC(C)=O
InChIInChI=1S/C14H23NO2/c1-3-8-14(17-13(2)16)9-7-12-15-10-5-4-6-11-15/h14H,3-6,8,10-12H2,1-2H3
InChIKeyNUFWBIMQOSXYKM-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-piperidin-1-ylhept-2-yn-4-yl acetate?
The IUPAC name of 1-piperidin-1-ylhept-2-yn-4-yl acetate (CID 2852914) is 1-piperidin-1-ylhept-2-yn-4-yl acetate.
What is the SMILES notation for 1-piperidin-1-ylhept-2-yn-4-yl acetate?
The canonical SMILES for 1-piperidin-1-ylhept-2-yn-4-yl acetate is CCCC(C#CCN1CCCCC1)OC(C)=O.
What is the InChIKey of 1-piperidin-1-ylhept-2-yn-4-yl acetate?
The InChIKey is NUFWBIMQOSXYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-8-14(17-13(2)16)9-7-12-15-10-5-4-6-11-15/h14H,3-6,8,10-12H2,1-2H3.
What are the key properties of 1-piperidin-1-ylhept-2-yn-4-yl acetate?
1-piperidin-1-ylhept-2-yn-4-yl acetate has a molecular weight of 237.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylhept-2-yn-4-yl acetate is sourced from PubChem (CID 2852914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).