ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate

C17H20F3NO3 — CID 46086687

IUPACethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3NO3/c1-2-24-16(23)15(22)21-9-7-13(8-10-21)11-12-3-5-14(6-4-12)17(18,19)20/h3-6,13H,2,7-11H2,1H3
InChIKeyAMIUXASWRJMMPK-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate

ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (PubChem CID 46086687) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
PubChem CID46086687
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3NO3/c1-2-24-16(23)15(22)21-9-7-13(8-10-21)11-12-3-5-14(6-4-12)17(18,19)20/h3-6,13H,2,7-11H2,1H3
InChIKeyAMIUXASWRJMMPK-UHFFFAOYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (CID 46086687) is ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is CCOC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The InChIKey is AMIUXASWRJMMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-24-16(23)15(22)21-9-7-13(8-10-21)11-12-3-5-14(6-4-12)17(18,19)20/h3-6,13H,2,7-11H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate has a molecular weight of 343.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 46086687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).