tert-butyl 2-diazo-2-phenylacetate

C12H14N2O2 — CID 72993439

IUPACtert-butyl 2-diazo-2-phenylacetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)10(14-13)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyULDRXFWCPXYAAE-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 2-diazo-2-phenylacetate

tert-butyl 2-diazo-2-phenylacetate (PubChem CID 72993439) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-phenylacetate
PubChem CID72993439
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 2-diazo-2-phenylacetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)10(14-13)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyULDRXFWCPXYAAE-UHFFFAOYSA-N
XLogP2.05
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze tert-butyl 2-diazo-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10798307
CID 10798307
CID 53436974
CID 53436974
CID 44446348
CID 44446348
CID 72824273
CID 72824273
CID 73062244
CID 73062244
CID 73115612
CID 73115612
CID 74073861
CID 74073861
CID 74080449
CID 74080449
CID 101885738
CID 101885738
CID 125496707
CID 125496707
CID 135797330
CID 135797330
CID 137292069
CID 137292069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-2-phenylacetate?
The IUPAC name of tert-butyl 2-diazo-2-phenylacetate (CID 72993439) is tert-butyl 2-diazo-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-diazo-2-phenylacetate?
The canonical SMILES for tert-butyl 2-diazo-2-phenylacetate is CC(C)(C)OC(=O)C(=[N+]=[N-])c1ccccc1.
What is the InChIKey of tert-butyl 2-diazo-2-phenylacetate?
The InChIKey is ULDRXFWCPXYAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)10(14-13)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl 2-diazo-2-phenylacetate?
tert-butyl 2-diazo-2-phenylacetate has a molecular weight of 218.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-phenylacetate is sourced from PubChem (CID 72993439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).