tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate

C13H14FNO5 — CID 139214184

IUPACtert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14FNO5/c1-13(2,3)20-11(17)7-10(16)8-5-4-6-9(12(8)14)15(18)19/h4-6H,7H2,1-3H3
InChIKeyJCKYOXUQYZSHPP-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate

tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate (PubChem CID 139214184) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate
PubChem CID139214184
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Nametert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14FNO5/c1-13(2,3)20-11(17)7-10(16)8-5-4-6-9(12(8)14)15(18)19/h4-6H,7H2,1-3H3
InChIKeyJCKYOXUQYZSHPP-UHFFFAOYSA-N
XLogP2.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate (CID 139214184) is tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cccc([N+](=O)[O-])c1F.
What is the InChIKey of tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate?
The InChIKey is JCKYOXUQYZSHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-13(2,3)20-11(17)7-10(16)8-5-4-6-9(12(8)14)15(18)19/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate?
tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate has a molecular weight of 283.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-3-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 139214184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).