6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid

C12H12FNO3 — CID 129284730

IUPAC6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(Cc3ccc(F)cc3O2)C1
InChIInChI=1S/C12H12FNO3/c13-9-2-1-8-6-12(17-10(8)5-9)3-4-14(7-12)11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyNWCLXUKXYBNLHQ-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.88
Rot. Bonds

About 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid

6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 129284730) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID129284730
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(Cc3ccc(F)cc3O2)C1
InChIInChI=1S/C12H12FNO3/c13-9-2-1-8-6-12(17-10(8)5-9)3-4-14(7-12)11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyNWCLXUKXYBNLHQ-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid (CID 129284730) is 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid is O=C(O)N1CCC2(Cc3ccc(F)cc3O2)C1.
What is the InChIKey of 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is NWCLXUKXYBNLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-2-1-8-6-12(17-10(8)5-9)3-4-14(7-12)11(15)16/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid?
6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 129284730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).