ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate

C15H25F3N2O3 — CID 4278960

IUPACethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-4-23-13(22)14(15(16,17)18,19-12(21)10-11(2)3)20-8-6-5-7-9-20/h11H,4-10H2,1-3H3,(H,19,21)
InChIKeyOEPRKDFSSUQDGT-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.46
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate

ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate (PubChem CID 4278960) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate
PubChem CID4278960
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Nameethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-4-23-13(22)14(15(16,17)18,19-12(21)10-11(2)3)20-8-6-5-7-9-20/h11H,4-10H2,1-3H3,(H,19,21)
InChIKeyOEPRKDFSSUQDGT-UHFFFAOYSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate (CID 4278960) is ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate is CCOC(=O)C(NC(=O)CC(C)C)(N1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate?
The InChIKey is OEPRKDFSSUQDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-4-23-13(22)14(15(16,17)18,19-12(21)10-11(2)3)20-8-6-5-7-9-20/h11H,4-10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate?
ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate has a molecular weight of 338.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(3-methylbutanoylamino)-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 4278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).