tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate

C15H21F2N3O3 — CID 58066294

IUPACtert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cc(F)c(F)c(/C(N)=N/O)c1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-12(21)8-20(4)7-9-5-10(14(18)19-22)13(17)11(16)6-9/h5-6,22H,7-8H2,1-4H3,(H2,18,19)
InChIKeyWFTXCIRXCJETRX-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate (PubChem CID 58066294) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
PubChem CID58066294
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cc(F)c(F)c(/C(N)=N/O)c1
InChIInChI=1S/C15H21F2N3O3/c1-15(2,3)23-12(21)8-20(4)7-9-5-10(14(18)19-22)13(17)11(16)6-9/h5-6,22H,7-8H2,1-4H3,(H2,18,19)
InChIKeyWFTXCIRXCJETRX-UHFFFAOYSA-N
XLogP1.83
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.83
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-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate (CID 58066294) is tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1cc(F)c(F)c(/C(N)=N/O)c1.
What is the InChIKey of tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The InChIKey is WFTXCIRXCJETRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-15(2,3)23-12(21)8-20(4)7-9-5-10(14(18)19-22)13(17)11(16)6-9/h5-6,22H,7-8H2,1-4H3,(H2,18,19).
What are the key properties of tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate has a molecular weight of 329.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 58066294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).