ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate

C12H19F3N2O3 — CID 79796874

IUPACethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-3-20-9(18)8-4-6-17(7-5-8)10(19)11(2,16)12(13,14)15/h8H,3-7,16H2,1-2H3
InChIKeyJGQCANYVPIIYGL-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.07
Rot. Bonds3

About ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate

ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate (PubChem CID 79796874) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate
PubChem CID79796874
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nameethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-3-20-9(18)8-4-6-17(7-5-8)10(19)11(2,16)12(13,14)15/h8H,3-7,16H2,1-2H3
InChIKeyJGQCANYVPIIYGL-UHFFFAOYSA-N
XLogP1.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate (CID 79796874) is ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)(N)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate?
The InChIKey is JGQCANYVPIIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-20-9(18)8-4-6-17(7-5-8)10(19)11(2,16)12(13,14)15/h8H,3-7,16H2,1-2H3.
What are the key properties of ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 79796874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).