ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate

C12H13FN2O3 — CID 101487911

IUPACethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c1-3-18-11(16)10(15-14)12(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3
InChIKeyUYSGSNQBJULHBE-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate

ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate (PubChem CID 101487911) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate
PubChem CID101487911
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Nameethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c1-3-18-11(16)10(15-14)12(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3
InChIKeyUYSGSNQBJULHBE-UHFFFAOYSA-N
XLogP1.27
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate?
The IUPAC name of ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate (CID 101487911) is ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate is CCOC(=O)C(=[N+]=[N-])C(C)(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate?
The InChIKey is UYSGSNQBJULHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-3-18-11(16)10(15-14)12(2,17)8-4-6-9(13)7-5-8/h4-7,17H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate?
ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate has a molecular weight of 252.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(4-fluorophenyl)-3-hydroxybutanoate is sourced from PubChem (CID 101487911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).