tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate

C17H20FNO4 — CID 175638749

IUPACtert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(F)CCCC(=O)NC2=O)cc1
InChIInChI=1S/C17H20FNO4/c1-16(2,3)23-14(21)11-6-8-12(9-7-11)17(18)10-4-5-13(20)19-15(17)22/h6-9H,4-5,10H2,1-3H3,(H,19,20,22)
InChIKeyWRHMYIYDNIUQNU-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate

tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate (PubChem CID 175638749) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate
PubChem CID175638749
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Nametert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(F)CCCC(=O)NC2=O)cc1
InChIInChI=1S/C17H20FNO4/c1-16(2,3)23-14(21)11-6-8-12(9-7-11)17(18)10-4-5-13(20)19-15(17)22/h6-9H,4-5,10H2,1-3H3,(H,19,20,22)
InChIKeyWRHMYIYDNIUQNU-UHFFFAOYSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 144609982
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate?
The IUPAC name of tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate (CID 175638749) is tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate?
The canonical SMILES for tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate is CC(C)(C)OC(=O)c1ccc(C2(F)CCCC(=O)NC2=O)cc1.
What is the InChIKey of tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate?
The InChIKey is WRHMYIYDNIUQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-16(2,3)23-14(21)11-6-8-12(9-7-11)17(18)10-4-5-13(20)19-15(17)22/h6-9H,4-5,10H2,1-3H3,(H,19,20,22).
What are the key properties of tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate?
tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate has a molecular weight of 321.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-2,7-dioxoazepan-3-yl)benzoate is sourced from PubChem (CID 175638749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).