3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid

C13H12FNO3 — CID 122108113

IUPAC3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC23CC3)c(F)c1
InChIInChI=1S/C13H12FNO3/c14-9-5-7(12(17)18)1-2-10(9)15-11(16)8-6-13(8)3-4-13/h1-2,5,8H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyMAUMQKGDEFYMJF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.26
Rot. Bonds3

About 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid

3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid (PubChem CID 122108113) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
PubChem CID122108113
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC23CC3)c(F)c1
InChIInChI=1S/C13H12FNO3/c14-9-5-7(12(17)18)1-2-10(9)15-11(16)8-6-13(8)3-4-13/h1-2,5,8H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyMAUMQKGDEFYMJF-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid (CID 122108113) is 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)C2CC23CC3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The InChIKey is MAUMQKGDEFYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-9-5-7(12(17)18)1-2-10(9)15-11(16)8-6-13(8)3-4-13/h1-2,5,8H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid has a molecular weight of 249.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 122108113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).