3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid

C12H9F3N2O4 — CID 66661881

IUPAC3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESO=C1OC2(CCN(C(=O)O)C2)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-7-6(4-16-8)9(18)21-11(7)1-2-17(5-11)10(19)20/h3-4H,1-2,5H2,(H,19,20)
InChIKeyJWJWRMCJKQSXSC-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.85
Rot. Bonds

About 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid

3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 66661881) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID66661881
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESO=C1OC2(CCN(C(=O)O)C2)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-7-6(4-16-8)9(18)21-11(7)1-2-17(5-11)10(19)20/h3-4H,1-2,5H2,(H,19,20)
InChIKeyJWJWRMCJKQSXSC-UHFFFAOYSA-N
XLogP1.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,4-Trimethylfuro[3,4-c]pyridin-3-one
CID 76325674
6-(Trifluoromethyl)furo[3,4-c]pyridin-3(1H)-one
CID 58687969
1'-[1-[4-(Trifluoromethyl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661537
(1R)-1'-[1-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661708
1'-[1-[2-(Trifluoromethyl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661755
1'-[1-(2,4-Difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661797
(1R)-1'-[1-(2-fluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661880
(1R)-1'-[1-(2,3-difluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661968
1'-[1-(2,4-Difluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662033
4-Fluorospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662047
1'-[1-(4-Methylphenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662141
1'-[1-[6-[3-(Trifluoromethyl)phenyl]pyridin-3-yl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662238

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (CID 66661881) is 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is O=C1OC2(CCN(C(=O)O)C2)c2cc(C(F)(F)F)ncc21.
What is the InChIKey of 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is JWJWRMCJKQSXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-7-6(4-16-8)9(18)21-11(7)1-2-17(5-11)10(19)20/h3-4H,1-2,5H2,(H,19,20).
What are the key properties of 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 302.21 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 66661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).