tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate

C17H23FINO4 — CID 69180128

IUPACtert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate
SMILESCC(C)(C)OC(=O)O/C(=N\Cc1ccc(F)cc1I)OC(C)(C)C
InChIInChI=1S/C17H23FINO4/c1-16(2,3)23-14(22-15(21)24-17(4,5)6)20-10-11-7-8-12(18)9-13(11)19/h7-9H,10H2,1-6H3/b20-14+
InChIKeyCEWNQKQUWRILTB-XSFVSMFZSA-N
MW451.28 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate

tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate (PubChem CID 69180128) has the molecular formula C17H23FINO4 and a molecular weight of 451.28 g/mol. Its IUPAC name is tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate.

Molecular Properties

Compound Nametert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate
PubChem CID69180128
Molecular FormulaC17H23FINO4
Molecular Weight451.28 g/mol
Exact Mass451.07
IUPAC Nametert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate
SMILESCC(C)(C)OC(=O)O/C(=N\Cc1ccc(F)cc1I)OC(C)(C)C
InChIInChI=1S/C17H23FINO4/c1-16(2,3)23-14(22-15(21)24-17(4,5)6)20-10-11-7-8-12(18)9-13(11)19/h7-9H,10H2,1-6H3/b20-14+
InChIKeyCEWNQKQUWRILTB-XSFVSMFZSA-N
XLogP5.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate?
The IUPAC name of tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate (CID 69180128) is tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate.
What is the SMILES notation for tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate?
The canonical SMILES for tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate is CC(C)(C)OC(=O)O/C(=N\Cc1ccc(F)cc1I)OC(C)(C)C.
What is the InChIKey of tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate?
The InChIKey is CEWNQKQUWRILTB-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H23FINO4/c1-16(2,3)23-14(22-15(21)24-17(4,5)6)20-10-11-7-8-12(18)9-13(11)19/h7-9H,10H2,1-6H3/b20-14+.
What are the key properties of tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate?
tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate has a molecular weight of 451.28 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate is sourced from PubChem (CID 69180128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).