tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate

C14H20FN3O3 — CID 141367928

IUPACtert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1cc(C(N)=NO)ccc1F
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-12(19)8-18(4)11-7-9(13(16)17-20)5-6-10(11)15/h5-7,20H,8H2,1-4H3,(H2,16,17)
InChIKeyOPJYONHRBGOOBB-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate

tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate (PubChem CID 141367928) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate
PubChem CID141367928
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1cc(C(N)=NO)ccc1F
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-12(19)8-18(4)11-7-9(13(16)17-20)5-6-10(11)15/h5-7,20H,8H2,1-4H3,(H2,16,17)
InChIKeyOPJYONHRBGOOBB-UHFFFAOYSA-N
XLogP1.70
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.70
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'}

Analyze tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate?
The IUPAC name of tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate (CID 141367928) is tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate is CN(CC(=O)OC(C)(C)C)c1cc(C(N)=NO)ccc1F.
What is the InChIKey of tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate?
The InChIKey is OPJYONHRBGOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-14(2,3)21-12(19)8-18(4)11-7-9(13(16)17-20)5-6-10(11)15/h5-7,20H,8H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate?
tert-butyl 2-[2-fluoro-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate has a molecular weight of 297.33 g/mol, XLogP of 1.70, 4 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-5-(N'-hydroxycarbamimidoyl)-N-methylanilino]acetate is sourced from PubChem (CID 141367928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).