dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate

C12H12N2O5 — CID 164685187

IUPACdimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H12N2O5/c1-18-10(15)9(14-13)12(17,11(16)19-2)8-6-4-3-5-7-8/h3-7,17H,1-2H3/t12-/m1/s1
InChIKeyWQGUCLGNQGOUKW-GFCCVEGCSA-N
MW264.24 g/mol
LogP-0.11
Rot. Bonds4

About dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate

dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate (PubChem CID 164685187) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
PubChem CID164685187
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namedimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H12N2O5/c1-18-10(15)9(14-13)12(17,11(16)19-2)8-6-4-3-5-7-8/h3-7,17H,1-2H3/t12-/m1/s1
InChIKeyWQGUCLGNQGOUKW-GFCCVEGCSA-N
XLogP-0.11
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate (CID 164685187) is dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate?
The InChIKey is WQGUCLGNQGOUKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-10(15)9(14-13)12(17,11(16)19-2)8-6-4-3-5-7-8/h3-7,17H,1-2H3/t12-/m1/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate?
dimethyl (2R)-3-diazo-2-hydroxy-2-phenylbutanedioate has a molecular weight of 264.24 g/mol, XLogP of -0.11, 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-phenylbutanedioate is sourced from PubChem (CID 164685187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).