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

C16H17F3N2O4 — CID 90810855

IUPAC4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1nc(C(F)(F)F)cc2c1C(=O)OC21CCN(C(=O)O)C1
InChIInChI=1S/C16H17F3N2O4/c1-14(2,3)11-10-8(6-9(20-11)16(17,18)19)15(25-12(10)22)4-5-21(7-15)13(23)24/h6H,4-5,7H2,1-3H3,(H,23,24)
InChIKeyJHBFWOLDWRDMCD-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.15
Rot. Bonds

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

4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 90810855) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID90810855
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1nc(C(F)(F)F)cc2c1C(=O)OC21CCN(C(=O)O)C1
InChIInChI=1S/C16H17F3N2O4/c1-14(2,3)11-10-8(6-9(20-11)16(17,18)19)15(25-12(10)22)4-5-21(7-15)13(23)24/h6H,4-5,7H2,1-3H3,(H,23,24)
InChIKeyJHBFWOLDWRDMCD-UHFFFAOYSA-N
XLogP3.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[1-(2,4-Difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661797
3-Oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
CID 66661881
1'-[1-(4-Methylphenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662141
Tert-butyl 3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
CID 66662283
[3-fluoro-4-[1-[(1R)-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-methylcarbamic acid
CID 66662302
[3-Fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
CID 66662399
tert-butyl 4-fluoro-3-oxo-1H,3H-spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylate
CID 66662440
1'-[1-(2-Fluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662534
6-(Trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662619
6-(Trifluoromethyl)-1'-[1-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 87094854
7-Tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
CID 90906158
6-(Trifluoromethyl)-4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 118205733

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (CID 90810855) is 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is CC(C)(C)c1nc(C(F)(F)F)cc2c1C(=O)OC21CCN(C(=O)O)C1.
What is the InChIKey of 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is JHBFWOLDWRDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-14(2,3)11-10-8(6-9(20-11)16(17,18)19)15(25-12(10)22)4-5-21(7-15)13(23)24/h6H,4-5,7H2,1-3H3,(H,23,24).
What are the key properties of 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 90810855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).