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

C16H18F3NO3 — CID 46086686

IUPACmethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)14(21)20-8-6-12(7-9-20)10-11-2-4-13(5-3-11)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyJOSKGYCIQCRKER-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.66
Rot. Bonds2

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

methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (PubChem CID 46086686) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
PubChem CID46086686
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)14(21)20-8-6-12(7-9-20)10-11-2-4-13(5-3-11)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyJOSKGYCIQCRKER-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.66
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 methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (CID 46086686) is methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is COC(=O)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The InChIKey is JOSKGYCIQCRKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-23-15(22)14(21)20-8-6-12(7-9-20)10-11-2-4-13(5-3-11)16(17,18)19/h2-5,12H,6-10H2,1H3.
What are the key properties of methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate has a molecular weight of 329.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 46086686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).