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

C17H26FN3O3 — CID 87091048

IUPACtert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F
InChIInChI=1S/C17H26FN3O3/c1-6-14(16(22)24-17(2,3)4)21(5)10-12-8-7-11(9-13(12)18)15(19)20-23/h7-9,14,23H,6,10H2,1-5H3,(H2,19,20)
InChIKeyNIFFVFDNRWEWEC-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.47
Rot. Bonds6

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

tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate (PubChem CID 87091048) 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]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
PubChem CID87091048
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F
InChIInChI=1S/C17H26FN3O3/c1-6-14(16(22)24-17(2,3)4)21(5)10-12-8-7-11(9-13(12)18)15(19)20-23/h7-9,14,23H,6,10H2,1-5H3,(H2,19,20)
InChIKeyNIFFVFDNRWEWEC-UHFFFAOYSA-N
XLogP2.47
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate?
The IUPAC name of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate (CID 87091048) is tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate.
What is the SMILES notation for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate?
The canonical SMILES for tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate is CCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(/C(N)=N\O)cc1F.
What is the InChIKey of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate?
The InChIKey is NIFFVFDNRWEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-6-14(16(22)24-17(2,3)4)21(5)10-12-8-7-11(9-13(12)18)15(19)20-23/h7-9,14,23H,6,10H2,1-5H3,(H2,19,20).
What are the key properties of tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate?
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate has a molecular weight of 339.41 g/mol, XLogP of 2.47, 6 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]butanoate is sourced from PubChem (CID 87091048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).