5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid

C13H17FN2O4 — CID 104759017

IUPAC5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
SMILESCOC1(CNc2cc(F)c(C(=O)O)cc2N)CCOC1
InChIInChI=1S/C13H17FN2O4/c1-19-13(2-3-20-7-13)6-16-11-5-9(14)8(12(17)18)4-10(11)15/h4-5,16H,2-3,6-7,15H2,1H3,(H,17,18)
InChIKeyOUFFXECVPGNWSQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.32
Rot. Bonds5

About 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid

5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid (PubChem CID 104759017) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
PubChem CID104759017
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
SMILESCOC1(CNc2cc(F)c(C(=O)O)cc2N)CCOC1
InChIInChI=1S/C13H17FN2O4/c1-19-13(2-3-20-7-13)6-16-11-5-9(14)8(12(17)18)4-10(11)15/h4-5,16H,2-3,6-7,15H2,1H3,(H,17,18)
InChIKeyOUFFXECVPGNWSQ-UHFFFAOYSA-N
XLogP1.32
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 104762255
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 167789164
ethyl 4-amino-3-[(3-methoxyoxolan-3-yl)methylamino]benzoate
CID 104765070
5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114919956
2-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzamide
CID 104758342
5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carboxylic acid
CID 104762268
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylbenzamide
CID 104758367
3,5,6-trifluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 114072689
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid (CID 104759017) is 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid is COC1(CNc2cc(F)c(C(=O)O)cc2N)CCOC1.
What is the InChIKey of 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The InChIKey is OUFFXECVPGNWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-19-13(2-3-20-7-13)6-16-11-5-9(14)8(12(17)18)4-10(11)15/h4-5,16H,2-3,6-7,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 104759017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).