2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid

C13H17FN2O2 — CID 63219128

IUPAC2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
SMILESCC1(C)CCCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H17FN2O2/c1-13(2)4-3-5-16(13)11-6-8(12(17)18)10(15)7-9(11)14/h6-7H,3-5,15H2,1-2H3,(H,17,18)
InChIKeyYLOAYICPTICUNC-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.48
Rot. Bonds2

About 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid

2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid (PubChem CID 63219128) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
PubChem CID63219128
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
SMILESCC1(C)CCCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H17FN2O2/c1-13(2)4-3-5-16(13)11-6-8(12(17)18)10(15)7-9(11)14/h6-7H,3-5,15H2,1-2H3,(H,17,18)
InChIKeyYLOAYICPTICUNC-UHFFFAOYSA-N
XLogP2.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid (CID 63219128) is 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid is CC1(C)CCCN1c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid?
The InChIKey is YLOAYICPTICUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-13(2)4-3-5-16(13)11-6-8(12(17)18)10(15)7-9(11)14/h6-7H,3-5,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid?
2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid has a molecular weight of 252.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 63219128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).