tert-butyl 2-diazo-3-oxo-3-phenylpropanoate

C13H14N2O3 — CID 101341596

IUPACtert-butyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMHEKMSPMKIFDLY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 2-diazo-3-oxo-3-phenylpropanoate

tert-butyl 2-diazo-3-oxo-3-phenylpropanoate (PubChem CID 101341596) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is tert-butyl 2-diazo-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-diazo-3-oxo-3-phenylpropanoate
PubChem CID101341596
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nametert-butyl 2-diazo-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyMHEKMSPMKIFDLY-UHFFFAOYSA-N
XLogP1.88
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-3-oxo-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-diazo-3-oxo-3-phenylpropanoate (CID 101341596) is tert-butyl 2-diazo-3-oxo-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-diazo-3-oxo-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-diazo-3-oxo-3-phenylpropanoate is CC(C)(C)OC(=O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-diazo-3-oxo-3-phenylpropanoate?
The InChIKey is MHEKMSPMKIFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)10(15-14)11(16)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl 2-diazo-3-oxo-3-phenylpropanoate?
tert-butyl 2-diazo-3-oxo-3-phenylpropanoate has a molecular weight of 246.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 101341596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).