ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate

C16H21N3O3 — CID 102210379

IUPACethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-5-22-15(21)13(18-17)14(20)19(16(2,3)4)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3
InChIKeyPWQBLJVIXLMSQQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.05
Rot. Bonds5

About ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate

ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate (PubChem CID 102210379) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
PubChem CID102210379
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-5-22-15(21)13(18-17)14(20)19(16(2,3)4)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3
InChIKeyPWQBLJVIXLMSQQ-UHFFFAOYSA-N
XLogP2.05
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate (CID 102210379) is ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
The InChIKey is PWQBLJVIXLMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-5-22-15(21)13(18-17)14(20)19(16(2,3)4)11-12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate?
ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate has a molecular weight of 303.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 102210379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).