4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate

C13H14N2O5 — CID 102169704

IUPAC4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H14N2O5/c1-3-20-11(16)10(15-14)13(18,12(17)19-2)9-7-5-4-6-8-9/h4-8,18H,3H2,1-2H3
InChIKeyPOZBPLSKSKGYQY-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.28
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate

4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate (PubChem CID 102169704) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
PubChem CID102169704
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H14N2O5/c1-3-20-11(16)10(15-14)13(18,12(17)19-2)9-7-5-4-6-8-9/h4-8,18H,3H2,1-2H3
InChIKeyPOZBPLSKSKGYQY-UHFFFAOYSA-N
XLogP0.28
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.28
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)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
CID 164683903
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
CID 164683814
methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
CID 24976781
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
diethyl 2-azido-2-phenylpropanedioate
CID 14066098
ethyl 2-diazo-4,4,4-trifluoro-3-hydroxy-3-[(4-methylphenyl)carbamoyl]butanoate
CID 137288115
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
CID 153308839
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate (CID 102169704) is 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate is CCOC(=O)C(=[N+]=[N-])C(O)(C(=O)OC)c1ccccc1.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate?
The InChIKey is POZBPLSKSKGYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-11(16)10(15-14)13(18,12(17)19-2)9-7-5-4-6-8-9/h4-8,18H,3H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate?
4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate has a molecular weight of 278.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-phenylbutanedioate is sourced from PubChem (CID 102169704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).