1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate

C14H21NO4 — CID 170254914

IUPAC1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate
SMILESCCOC(=O)C#CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C14H21NO4/c1-4-18-12(16)5-6-13(17)19-14(2,3)11-7-9-15-10-8-11/h11,15H,4,7-10H2,1-3H3
InChIKeyPPYRHMZXUPNRQD-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.87
Rot. Bonds3

About 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate

1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate (PubChem CID 170254914) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate
PubChem CID170254914
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate
SMILESCCOC(=O)C#CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C14H21NO4/c1-4-18-12(16)5-6-13(17)19-14(2,3)11-7-9-15-10-8-11/h11,15H,4,7-10H2,1-3H3
InChIKeyPPYRHMZXUPNRQD-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate (CID 170254914) is 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate is CCOC(=O)C#CC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate?
The InChIKey is PPYRHMZXUPNRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-18-12(16)5-6-13(17)19-14(2,3)11-7-9-15-10-8-11/h11,15H,4,7-10H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate?
1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate has a molecular weight of 267.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate is sourced from PubChem (CID 170254914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).