methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate

C11H13F2NO4 — CID 171895672

IUPACmethyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)c(F)c1F
InChIInChI=1S/C11H13F2NO4/c1-18-8(16)4-7(15)11(17)5-2-3-6(14)10(13)9(5)12/h2-3,7,11,15,17H,4,14H2,1H3
InChIKeyGUXZPSACMYCZOM-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.50
Rot. Bonds4

About methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate

methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171895672) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171895672
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Namemethyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)c(F)c1F
InChIInChI=1S/C11H13F2NO4/c1-18-8(16)4-7(15)11(17)5-2-3-6(14)10(13)9(5)12/h2-3,7,11,15,17H,4,14H2,1H3
InChIKeyGUXZPSACMYCZOM-UHFFFAOYSA-N
XLogP0.50
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.50
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 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate (CID 171895672) is methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(N)c(F)c1F.
What is the InChIKey of methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is GUXZPSACMYCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-18-8(16)4-7(15)11(17)5-2-3-6(14)10(13)9(5)12/h2-3,7,11,15,17H,4,14H2,1H3.
What are the key properties of methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 261.22 g/mol, XLogP of 0.50, 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-2,3-difluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).