methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

C16H18F3NO3 — CID 140958037

IUPACmethyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)7-9-20-8-6-12(14(21)10-20)11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyCQIFYGWIAZRPJH-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (PubChem CID 140958037) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
PubChem CID140958037
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2ccccc2C(F)(F)F)C(=O)C1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)7-9-20-8-6-12(14(21)10-20)11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyCQIFYGWIAZRPJH-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (CID 140958037) is methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(c2ccccc2C(F)(F)F)C(=O)C1.
What is the InChIKey of methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The InChIKey is CQIFYGWIAZRPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-23-15(22)7-9-20-8-6-12(14(21)10-20)11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3.
What are the key properties of methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate has a molecular weight of 329.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 140958037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).