ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate

C12H19F3N2O3 — CID 602190

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
SMILESCCOC(=O)C(NC(C)=O)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18)
InChIKeyVDHBEPMZGYXJAH-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate (PubChem CID 602190) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
PubChem CID602190
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
SMILESCCOC(=O)C(NC(C)=O)(N1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18)
InChIKeyVDHBEPMZGYXJAH-UHFFFAOYSA-N
XLogP1.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-acetamido-2-(cyclohexylamino)-3,3,3-trifluoropropanoate
CID 574658
Ethyl 2-butyramido-3,3,3-trifluoro-2-piperidinopropionate
CID 602257
Ethyl 2-acetamido-3,3,3-trifluoro-2-morpholinopropionate
CID 540218
Ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropionate
CID 597945
Ethyl 2-butylamino-2-butyramido-3,3,3-trifluoropropionate
CID 597946
Ethyl 2-acetamido-2-(diethylamino)-3,3,3-trifluoropropionate
CID 597947
Ethyl 2-butyramido-3,3,3-trifluoro-2-morpholinopropionate
CID 389133
Ethyl 2-(butanoylamino)-2-(cyclohexylamino)-3,3,3-trifluoro-propanoate
CID 389158
ethyl (2R)-2-(butanoylamino)-3,3,3-trifluoro-2-piperidin-1-ylpropanoate
CID 29063085
Ethyl 2-butyramido-2-cyclopentylamino-3,3,3-trifluoropropionate
CID 539077
Ethyl 2-acetamido-3,3,3-trifluoro-2-(isobutylamino)propionate
CID 540064
Ethyl 2-sec-butylamino-2-butyramido-3,3,3-trifluoropropionate
CID 541589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate (CID 602190) is ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate is CCOC(=O)C(NC(C)=O)(N1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
The InChIKey is VDHBEPMZGYXJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate has a molecular weight of 296.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).