2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid

C12H15FN2O3 — CID 103537163

IUPAC2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
SMILESCOC1CCN(c2cc(C(=O)O)c(N)cc2F)C1
InChIInChI=1S/C12H15FN2O3/c1-18-7-2-3-15(6-7)11-4-8(12(16)17)10(14)5-9(11)13/h4-5,7H,2-3,6,14H2,1H3,(H,16,17)
InChIKeySGARPNGLPJASTF-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.33
Rot. Bonds3

About 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid

2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid (PubChem CID 103537163) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
PubChem CID103537163
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
SMILESCOC1CCN(c2cc(C(=O)O)c(N)cc2F)C1
InChIInChI=1S/C12H15FN2O3/c1-18-7-2-3-15(6-7)11-4-8(12(16)17)10(14)5-9(11)13/h4-5,7H,2-3,6,14H2,1H3,(H,16,17)
InChIKeySGARPNGLPJASTF-UHFFFAOYSA-N
XLogP1.33
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid (CID 103537163) is 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid is COC1CCN(c2cc(C(=O)O)c(N)cc2F)C1.
What is the InChIKey of 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid?
The InChIKey is SGARPNGLPJASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-7-2-3-15(6-7)11-4-8(12(16)17)10(14)5-9(11)13/h4-5,7H,2-3,6,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid?
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 103537163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).