(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate

C15H25NO2 — CID 538256

IUPAC(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
SMILESCC(=O)OC(C)(C#CCN1CCCCC1)C(C)C
InChIInChI=1S/C15H25NO2/c1-13(2)15(4,18-14(3)17)9-8-12-16-10-6-5-7-11-16/h13H,5-7,10-12H2,1-4H3
InChIKeyMVSSATPYPPRCCN-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.45
Rot. Bonds3

About (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate

(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate (PubChem CID 538256) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate.

Molecular Properties

Compound Name(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
PubChem CID538256
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
SMILESCC(=O)OC(C)(C#CCN1CCCCC1)C(C)C
InChIInChI=1S/C15H25NO2/c1-13(2)15(4,18-14(3)17)9-8-12-16-10-6-5-7-11-16/h13H,5-7,10-12H2,1-4H3
InChIKeyMVSSATPYPPRCCN-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.45
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 (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The IUPAC name of (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate (CID 538256) is (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate.
What is the SMILES notation for (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The canonical SMILES for (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate is CC(=O)OC(C)(C#CCN1CCCCC1)C(C)C.
What is the InChIKey of (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The InChIKey is MVSSATPYPPRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-13(2)15(4,18-14(3)17)9-8-12-16-10-6-5-7-11-16/h13H,5-7,10-12H2,1-4H3.
What are the key properties of (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
(2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate has a molecular weight of 251.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate is sourced from PubChem (CID 538256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).