dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate

C12H11FN2O5 — CID 164683900

IUPACdimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H11FN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-4-3-5-8(13)6-7/h3-6,18H,1-2H3/t12-/m1/s1
InChIKeyGJFMAZSAYWHGIF-GFCCVEGCSA-N
MW282.23 g/mol
LogP0.03
Rot. Bonds4

About dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate

dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate (PubChem CID 164683900) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
PubChem CID164683900
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Namedimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C12H11FN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-4-3-5-8(13)6-7/h3-6,18H,1-2H3/t12-/m1/s1
InChIKeyGJFMAZSAYWHGIF-GFCCVEGCSA-N
XLogP0.03
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 72800975
Methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
CID 121003439
dimethyl (2R)-3-diazo-2-(4-fluorophenyl)-2-hydroxybutanedioate
CID 164683901
Ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 101487911
Ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 101540348
Ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate
CID 121355304
2-(4-Fluorophenyl)-2-hydroxybutanedioic acid
CID 150762531
2-(3-Fluorophenyl)-2-hydroxybutanedioic acid
CID 152346092
Methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate
CID 174611795
Methyl 2-(2-fluorophenyl)-2-hydroxy-3-methoxypropanoate
CID 174611796
(2R)-2-(2,5-difluorophenyl)-2-hydroxybutanedioic acid
CID 177921005
Diethyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 85808813

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate (CID 164683900) is dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(F)c1.
What is the InChIKey of dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate?
The InChIKey is GJFMAZSAYWHGIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11FN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-4-3-5-8(13)6-7/h3-6,18H,1-2H3/t12-/m1/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate?
dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate has a molecular weight of 282.23 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate is sourced from PubChem (CID 164683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).