5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid

C9H10FNO4 — CID 66514552

IUPAC5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
SMILESN[C@H](CO)c1cc(C(=O)O)c(F)cc1O
InChIInChI=1S/C9H10FNO4/c10-6-2-8(13)5(7(11)3-12)1-4(6)9(14)15/h1-2,7,12-13H,3,11H2,(H,14,15)/t7-/m1/s1
InChIKeyGRWMBBYSHQALHU-SSDOTTSWSA-N
MW215.18 g/mol
LogP0.22
Rot. Bonds3

About 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid

5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid (PubChem CID 66514552) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
PubChem CID66514552
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
SMILESN[C@H](CO)c1cc(C(=O)O)c(F)cc1O
InChIInChI=1S/C9H10FNO4/c10-6-2-8(13)5(7(11)3-12)1-4(6)9(14)15/h1-2,7,12-13H,3,11H2,(H,14,15)/t7-/m1/s1
InChIKeyGRWMBBYSHQALHU-SSDOTTSWSA-N
XLogP0.22
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic 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

2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
5-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653970
4-(1-amino-2-hydroxyethyl)-6-ethylbenzene-1,3-diol
CID 84774316
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol
CID 66514812
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
CID 117308789

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid (CID 66514552) is 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid is N[C@H](CO)c1cc(C(=O)O)c(F)cc1O.
What is the InChIKey of 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid?
The InChIKey is GRWMBBYSHQALHU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10FNO4/c10-6-2-8(13)5(7(11)3-12)1-4(6)9(14)15/h1-2,7,12-13H,3,11H2,(H,14,15)/t7-/m1/s1.
What are the key properties of 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid?
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid has a molecular weight of 215.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 66514552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).