methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate

C12H16FNO4 — CID 171895606

IUPACmethyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(N)cc1C
InChIInChI=1S/C12H16FNO4/c1-6-3-9(14)8(13)4-7(6)12(17)10(15)5-11(16)18-2/h3-4,10,12,15,17H,5,14H2,1-2H3
InChIKeyHZPZPRXYEDPHOX-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.67
Rot. Bonds4

About methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate

methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895606) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895606
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Namemethyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(N)cc1C
InChIInChI=1S/C12H16FNO4/c1-6-3-9(14)8(13)4-7(6)12(17)10(15)5-11(16)18-2/h3-4,10,12,15,17H,5,14H2,1-2H3
InChIKeyHZPZPRXYEDPHOX-UHFFFAOYSA-N
XLogP0.67
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.67
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

methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
4-(4,5-diamino-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171899146
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 2-(4-amino-5-fluoro-2-methylphenyl)acetate
CID 131302688
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate (CID 171895606) is methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(F)c(N)cc1C.
What is the InChIKey of methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is HZPZPRXYEDPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-6-3-9(14)8(13)4-7(6)12(17)10(15)5-11(16)18-2/h3-4,10,12,15,17H,5,14H2,1-2H3.
What are the key properties of methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 257.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).