tert-butyl 2-diazo-3-phenylpropanoate

C13H16N2O2 — CID 72785009

IUPACtert-butyl 2-diazo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)11(15-14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyBKMSVYSZFJDQEJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 2-diazo-3-phenylpropanoate

tert-butyl 2-diazo-3-phenylpropanoate (PubChem CID 72785009) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 2-diazo-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-diazo-3-phenylpropanoate
PubChem CID72785009
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 2-diazo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)11(15-14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyBKMSVYSZFJDQEJ-UHFFFAOYSA-N
XLogP2.24
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.24
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'}

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Related Compounds

2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6416112
(2e)-2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6399465
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
3-benzyl-1,2-oxazol-5(4H)-one
CID 16765178
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
2-Hydroxyimino-3-phenylpropanoic acid
CID 6834298
(2Z)-2-hydrazinylidene-3-phenylpropanoic acid
CID 127047861
Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-diazo-3-phenylpropanoate (CID 72785009) is tert-butyl 2-diazo-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-diazo-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-diazo-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-].
What is the InChIKey of tert-butyl 2-diazo-3-phenylpropanoate?
The InChIKey is BKMSVYSZFJDQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)11(15-14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-diazo-3-phenylpropanoate?
tert-butyl 2-diazo-3-phenylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-3-phenylpropanoate is sourced from PubChem (CID 72785009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).