tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate

C17H26FN3O3 — CID 87091053

IUPACtert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
SMILESCN(Cc1ccc(/C(N)=N\O)cc1F)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26FN3O3/c1-16(2,3)24-15(22)17(4,5)21(6)10-12-8-7-11(9-13(12)18)14(19)20-23/h7-9,23H,10H2,1-6H3,(H2,19,20)
InChIKeyVEEVWDCVXOWCBA-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate

tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate (PubChem CID 87091053) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
PubChem CID87091053
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
SMILESCN(Cc1ccc(/C(N)=N\O)cc1F)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26FN3O3/c1-16(2,3)24-15(22)17(4,5)21(6)10-12-8-7-11(9-13(12)18)14(19)20-23/h7-9,23H,10H2,1-6H3,(H2,19,20)
InChIKeyVEEVWDCVXOWCBA-UHFFFAOYSA-N
XLogP2.47
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 87091048
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
CID 87103417
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate (CID 87091053) is tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate is CN(Cc1ccc(/C(N)=N\O)cc1F)C(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate?
The InChIKey is VEEVWDCVXOWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-16(2,3)24-15(22)17(4,5)21(6)10-12-8-7-11(9-13(12)18)14(19)20-23/h7-9,23H,10H2,1-6H3,(H2,19,20).
What are the key properties of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate?
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate has a molecular weight of 339.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 87091053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).