2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid

C14H19FN2O3 — CID 83205935

IUPAC2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1c(F)ccc(N2CCCC2CCCO)c1C(=O)O
InChIInChI=1S/C14H19FN2O3/c15-10-5-6-11(12(13(10)16)14(19)20)17-7-1-3-9(17)4-2-8-18/h5-6,9,18H,1-4,7-8,16H2,(H,19,20)
InChIKeyZOUDOVZILSHBRZ-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.85
Rot. Bonds5

About 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid

2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 83205935) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
PubChem CID83205935
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1c(F)ccc(N2CCCC2CCCO)c1C(=O)O
InChIInChI=1S/C14H19FN2O3/c15-10-5-6-11(12(13(10)16)14(19)20)17-7-1-3-9(17)4-2-8-18/h5-6,9,18H,1-4,7-8,16H2,(H,19,20)
InChIKeyZOUDOVZILSHBRZ-UHFFFAOYSA-N
XLogP1.85
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469359
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
CID 55082983
3-[1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-2-yl]propan-1-ol
CID 107259161
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452
2-amino-6-(4-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 83206321
2-amino-6-(4-aminopiperidin-1-yl)-3-fluorobenzoic acid
CID 83215108
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
3-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 78940988
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid (CID 83205935) is 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid is Nc1c(F)ccc(N2CCCC2CCCO)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZOUDOVZILSHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c15-10-5-6-11(12(13(10)16)14(19)20)17-7-1-3-9(17)4-2-8-18/h5-6,9,18H,1-4,7-8,16H2,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid?
2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 83205935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).