methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate

C13H13F3N2O3 — CID 146526064

IUPACmethyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1N1CCC(=O)CC1
InChIInChI=1S/C13H13F3N2O3/c1-21-12(20)10-6-8(13(14,15)16)7-17-11(10)18-4-2-9(19)3-5-18/h6-7H,2-5H2,1H3
InChIKeyBAZVEFISYIBQNC-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.06
Rot. Bonds2

About methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 146526064) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID146526064
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1N1CCC(=O)CC1
InChIInChI=1S/C13H13F3N2O3/c1-21-12(20)10-6-8(13(14,15)16)7-17-11(10)18-4-2-9(19)3-5-18/h6-7H,2-5H2,1H3
InChIKeyBAZVEFISYIBQNC-UHFFFAOYSA-N
XLogP2.06
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate (CID 146526064) is methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1N1CCC(=O)CC1.
What is the InChIKey of methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BAZVEFISYIBQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-21-12(20)10-6-8(13(14,15)16)7-17-11(10)18-4-2-9(19)3-5-18/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 146526064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).