tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C17H21FO6 — CID 90274845

IUPACtert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(C=O)ccc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FO6/c1-16(2,3)23-14(20)12-11(18)8-7-10(9-19)13(12)22-15(21)24-17(4,5)6/h7-9H,1-6H3
InChIKeyGTZOAOYOMIQBKC-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 90274845) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID90274845
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(C=O)ccc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FO6/c1-16(2,3)23-14(20)12-11(18)8-7-10(9-19)13(12)22-15(21)24-17(4,5)6/h7-9H,1-6H3
InChIKeyGTZOAOYOMIQBKC-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 90274845) is tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CC(C)(C)OC(=O)Oc1c(C=O)ccc(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is GTZOAOYOMIQBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO6/c1-16(2,3)23-14(20)12-11(18)8-7-10(9-19)13(12)22-15(21)24-17(4,5)6/h7-9H,1-6H3.
What are the key properties of tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 340.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 90274845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).