1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate

C12H15F3N2O4 — CID 137315920

IUPAC1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-5-20-10(19)9(17-16)7(12(13,14)15)6-8(18)21-11(2,3)4/h6H,5H2,1-4H3/b7-6+
InChIKeyHWIHITTXTRVZHE-VOTSOKGWSA-N
MW308.26 g/mol
LogP2.05
Rot. Bonds4

About 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate

1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate (PubChem CID 137315920) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
PubChem CID137315920
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-5-20-10(19)9(17-16)7(12(13,14)15)6-8(18)21-11(2,3)4/h6H,5H2,1-4H3/b7-6+
InChIKeyHWIHITTXTRVZHE-VOTSOKGWSA-N
XLogP2.05
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_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 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate (CID 137315920) is 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate is CCOC(=O)C(=[N+]=[N-])/C(=C\C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
The InChIKey is HWIHITTXTRVZHE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-5-20-10(19)9(17-16)7(12(13,14)15)6-8(18)21-11(2,3)4/h6H,5H2,1-4H3/b7-6+.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate has a molecular weight of 308.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate is sourced from PubChem (CID 137315920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).