3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid

C12H16FNO4 — CID 171259482

IUPAC3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCC(C)(CO)[C@@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H16FNO4/c1-12(2,5-15)10(14)7-3-6(11(17)18)4-8(13)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyVLDVPXDYAHPWOA-JTQLQIEISA-N
MW257.26 g/mol
LogP1.25
Rot. Bonds4

About 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 171259482) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID171259482
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid
SMILESCC(C)(CO)[C@@H](N)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H16FNO4/c1-12(2,5-15)10(14)7-3-6(11(17)18)4-8(13)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyVLDVPXDYAHPWOA-JTQLQIEISA-N
XLogP1.25
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-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

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-[bis(ethylsulfanyl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 155701154
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid (CID 171259482) is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid is CC(C)(CO)[C@@H](N)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is VLDVPXDYAHPWOA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO4/c1-12(2,5-15)10(14)7-3-6(11(17)18)4-8(13)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid?
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 257.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 171259482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).