dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate

C13H14N2O5 — CID 164683898

IUPACdimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C13H14N2O5/c1-8-5-4-6-9(7-8)13(18,12(17)20-3)10(15-14)11(16)19-2/h4-7,18H,1-3H3/t13-/m1/s1
InChIKeyFOPQONBBRUGLQZ-CYBMUJFWSA-N
MW278.26 g/mol
LogP0.20
Rot. Bonds4

About dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate

dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate (PubChem CID 164683898) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate
PubChem CID164683898
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namedimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(C)c1
InChIInChI=1S/C13H14N2O5/c1-8-5-4-6-9(7-8)13(18,12(17)20-3)10(15-14)11(16)19-2/h4-7,18H,1-3H3/t13-/m1/s1
InChIKeyFOPQONBBRUGLQZ-CYBMUJFWSA-N
XLogP0.20
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.20
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

dimethyl (2R)-3-diazo-2-(3-fluorophenyl)-2-hydroxybutanedioate
CID 164683900
dimethyl (2R)-3-diazo-2-(4-fluorophenyl)-2-hydroxybutanedioate
CID 164683901
Ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 101487911
Diethyl 3-diazo-2-hydroxy-2-phenylbutanedioate
CID 85808813
Ethyl 2-diazo-3-hydroxy-3-phenylbutanoate
CID 102059139
Ethyl 2-diazo-3-hydroxy-4-oxo-3,4-diphenylbutanoate
CID 137288114
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 146165809
dimethyl (2R)-3-diazo-2-hydroxy-2-(4-methylphenyl)butanedioate
CID 164683886
dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
CID 164683903
dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate
CID 164684734
4-O-ethyl 1-O-methyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
CID 164684741
dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
CID 164685187

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate (CID 164683898) is dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1cccc(C)c1.
What is the InChIKey of dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate?
The InChIKey is FOPQONBBRUGLQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-5-4-6-9(7-8)13(18,12(17)20-3)10(15-14)11(16)19-2/h4-7,18H,1-3H3/t13-/m1/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate?
dimethyl (2R)-3-diazo-2-hydroxy-2-(3-methylphenyl)butanedioate has a molecular weight of 278.26 g/mol, XLogP of 0.20, 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-hydroxy-2-(3-methylphenyl)butanedioate is sourced from PubChem (CID 164683898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).