7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid

C15H17FN2O4 — CID 90906158

IUPAC7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1cnc(F)c2c1C1(CCN(C(=O)O)C1)OC2=O
InChIInChI=1S/C15H17FN2O4/c1-14(2,3)8-6-17-11(16)9-10(8)15(22-12(9)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyMBHSQLHWABYHBP-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.27
Rot. Bonds

About 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid

7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 90906158) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID90906158
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
SMILESCC(C)(C)c1cnc(F)c2c1C1(CCN(C(=O)O)C1)OC2=O
InChIInChI=1S/C15H17FN2O4/c1-14(2,3)8-6-17-11(16)9-10(8)15(22-12(9)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyMBHSQLHWABYHBP-UHFFFAOYSA-N
XLogP2.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1'-[1-[4-(Trifluoromethyl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661537
1'-[1-[2-(Trifluoromethyl)phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661755
(1R)-1'-[1-(2-fluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661880
3-Oxo-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid
CID 66661881
(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-(2,3-Difluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662247
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
(1R)-1'-[1-[4-[cyclopentyl(fluoro)methyl]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662379
[3-Fluoro-4-[1-(3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
CID 66662399

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid (CID 90906158) is 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is CC(C)(C)c1cnc(F)c2c1C1(CCN(C(=O)O)C1)OC2=O.
What is the InChIKey of 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is MBHSQLHWABYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-14(2,3)8-6-17-11(16)9-10(8)15(22-12(9)19)4-5-18(7-15)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21).
What are the key properties of 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid?
7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-fluoro-3-oxospiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 90906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).