tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate

C16H24FN3O3 — CID 58066270

IUPACtert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)Cc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-14(21)5-6-20(4)10-11-7-12(15(18)19-22)9-13(17)8-11/h7-9,22H,5-6,10H2,1-4H3,(H2,18,19)
InChIKeyJGXNSCLWRULIMJ-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate

tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate (PubChem CID 58066270) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
PubChem CID58066270
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)Cc1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-14(21)5-6-20(4)10-11-7-12(15(18)19-22)9-13(17)8-11/h7-9,22H,5-6,10H2,1-4H3,(H2,18,19)
InChIKeyJGXNSCLWRULIMJ-UHFFFAOYSA-N
XLogP2.08
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.08
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 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate (CID 58066270) is tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate is CN(CCC(=O)OC(C)(C)C)Cc1cc(F)cc(/C(N)=N/O)c1.
What is the InChIKey of tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
The InChIKey is JGXNSCLWRULIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-16(2,3)23-14(21)5-6-20(4)10-11-7-12(15(18)19-22)9-13(17)8-11/h7-9,22H,5-6,10H2,1-4H3,(H2,18,19).
What are the key properties of tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate?
tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate has a molecular weight of 325.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 58066270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).