[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate

C20H27NO2 — CID 165343620

IUPAC[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate
SMILESC#CC(C)C1(OC(=O)CC)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H27NO2/c1-4-17(3)20(23-19(22)5-2)12-15-21(16-13-20)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3
InChIKeyXCXZPKAPRYHCEA-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.29
Rot. Bonds6

About [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate

[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate (PubChem CID 165343620) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate
PubChem CID165343620
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate
SMILESC#CC(C)C1(OC(=O)CC)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H27NO2/c1-4-17(3)20(23-19(22)5-2)12-15-21(16-13-20)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3
InChIKeyXCXZPKAPRYHCEA-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.29
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 [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate?
The IUPAC name of [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate (CID 165343620) is [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate.
What is the SMILES notation for [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate?
The canonical SMILES for [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate is C#CC(C)C1(OC(=O)CC)CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate?
The InChIKey is XCXZPKAPRYHCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-17(3)20(23-19(22)5-2)12-15-21(16-13-20)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3.
What are the key properties of [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate?
[4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate has a molecular weight of 313.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-but-3-yn-2-yl-1-(2-phenylethyl)piperidin-4-yl] propanoate is sourced from PubChem (CID 165343620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).