ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate

C16H20FN3O3 — CID 134951933

IUPACethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(CC(N=[N+]=[N-])c1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C16H20FN3O3/c1-4-23-16(22)13(15(21)10(2)3)9-14(19-20-18)11-5-7-12(17)8-6-11/h5-8,10,13-14H,4,9H2,1-3H3
InChIKeyUDLIYCOMGDLNQX-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.97
Rot. Bonds8

About ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate

ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate (PubChem CID 134951933) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate
PubChem CID134951933
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nameethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(CC(N=[N+]=[N-])c1ccc(F)cc1)C(=O)C(C)C
InChIInChI=1S/C16H20FN3O3/c1-4-23-16(22)13(15(21)10(2)3)9-14(19-20-18)11-5-7-12(17)8-6-11/h5-8,10,13-14H,4,9H2,1-3H3
InChIKeyUDLIYCOMGDLNQX-UHFFFAOYSA-N
XLogP3.97
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate (CID 134951933) is ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate is CCOC(=O)C(CC(N=[N+]=[N-])c1ccc(F)cc1)C(=O)C(C)C.
What is the InChIKey of ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate?
The InChIKey is UDLIYCOMGDLNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-4-23-16(22)13(15(21)10(2)3)9-14(19-20-18)11-5-7-12(17)8-6-11/h5-8,10,13-14H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate?
ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate has a molecular weight of 321.35 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-azido-2-(4-fluorophenyl)ethyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 134951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).