diethyl 2-azido-2-phenylpropanedioate

C13H15N3O4 — CID 14066098

IUPACdiethyl 2-azido-2-phenylpropanedioate
SMILESCCOC(=O)C(N=[N+]=[N-])(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15N3O4/c1-3-19-11(17)13(15-16-14,12(18)20-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyBAYDMPSGMHOIGQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.32
Rot. Bonds6

About diethyl 2-azido-2-phenylpropanedioate

diethyl 2-azido-2-phenylpropanedioate (PubChem CID 14066098) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is diethyl 2-azido-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-azido-2-phenylpropanedioate
PubChem CID14066098
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namediethyl 2-azido-2-phenylpropanedioate
SMILESCCOC(=O)C(N=[N+]=[N-])(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15N3O4/c1-3-19-11(17)13(15-16-14,12(18)20-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyBAYDMPSGMHOIGQ-UHFFFAOYSA-N
XLogP2.32
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-azido-2-phenylpropanedioate?
The IUPAC name of diethyl 2-azido-2-phenylpropanedioate (CID 14066098) is diethyl 2-azido-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-azido-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-azido-2-phenylpropanedioate is CCOC(=O)C(N=[N+]=[N-])(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-azido-2-phenylpropanedioate?
The InChIKey is BAYDMPSGMHOIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-19-11(17)13(15-16-14,12(18)20-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-azido-2-phenylpropanedioate?
diethyl 2-azido-2-phenylpropanedioate has a molecular weight of 277.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-azido-2-phenylpropanedioate is sourced from PubChem (CID 14066098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).