tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate

C13H16FNO4 — CID 13213769

IUPACtert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H16FNO4/c1-8(12(16)19-13(2,3)4)9-5-6-11(15(17)18)10(14)7-9/h5-8H,1-4H3
InChIKeyUTESKLAZBOBYAE-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate

tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 13213769) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID13213769
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nametert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H16FNO4/c1-8(12(16)19-13(2,3)4)9-5-6-11(15(17)18)10(14)7-9/h5-8H,1-4H3
InChIKeyUTESKLAZBOBYAE-UHFFFAOYSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate (CID 13213769) is tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate is CC(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is UTESKLAZBOBYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(12(16)19-13(2,3)4)9-5-6-11(15(17)18)10(14)7-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate?
tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate has a molecular weight of 269.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-4-nitrophenyl)propanoate is sourced from PubChem (CID 13213769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).