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

C17H20F3NO3 — CID 46086846

IUPACmethyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3NO3/c1-24-16(23)11-15(22)21-8-6-13(7-9-21)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,13H,6-11H2,1H3
InChIKeyKQXPBJXXUYYKMV-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.05
Rot. Bonds4

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

methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate (PubChem CID 46086846) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate
PubChem CID46086846
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Namemethyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3NO3/c1-24-16(23)11-15(22)21-8-6-13(7-9-21)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,13H,6-11H2,1H3
InChIKeyKQXPBJXXUYYKMV-UHFFFAOYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate (CID 46086846) is methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate is COC(=O)CC(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate?
The InChIKey is KQXPBJXXUYYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-24-16(23)11-15(22)21-8-6-13(7-9-21)10-12-2-4-14(5-3-12)17(18,19)20/h2-5,13H,6-11H2,1H3.
What are the key properties of methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate?
methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate has a molecular weight of 343.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 46086846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).