ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate

C14H23F3N2O3 — CID 29063085

IUPACethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
SMILESCCCC(=O)N[C@](C(=O)OCC)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-3-8-11(20)18-13(14(15,16)17,12(21)22-4-2)19-9-6-5-7-10-19/h3-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyDAZHUYQSLDUJIO-CYBMUJFWSA-N
MW324.34 g/mol
LogP2.21
Rot. Bonds6

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

ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate (PubChem CID 29063085) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
PubChem CID29063085
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nameethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
SMILESCCCC(=O)N[C@](C(=O)OCC)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-3-8-11(20)18-13(14(15,16)17,12(21)22-4-2)19-9-6-5-7-10-19/h3-10H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyDAZHUYQSLDUJIO-CYBMUJFWSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The IUPAC name of ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate (CID 29063085) is ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate is CCCC(=O)N[C@](C(=O)OCC)(N1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The InChIKey is DAZHUYQSLDUJIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-3-8-11(20)18-13(14(15,16)17,12(21)22-4-2)19-9-6-5-7-10-19/h3-10H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate has a molecular weight of 324.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 29063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).