tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate

C15H22FN3O3 — CID 58066384

IUPACtert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C15H22FN3O3/c1-15(2,3)22-12(20)9-19(4)8-10-6-5-7-11(13(10)16)14(17)18-21/h5-7,21H,8-9H2,1-4H3,(H2,17,18)
InChIKeyKVIOEYYIVMMDCS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate (PubChem CID 58066384) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
PubChem CID58066384
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Nametert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C15H22FN3O3/c1-15(2,3)22-12(20)9-19(4)8-10-6-5-7-11(13(10)16)14(17)18-21/h5-7,21H,8-9H2,1-4H3,(H2,17,18)
InChIKeyKVIOEYYIVMMDCS-UHFFFAOYSA-N
XLogP1.69
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.69
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-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]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-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate (CID 58066384) is tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
The InChIKey is KVIOEYYIVMMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-15(2,3)22-12(20)9-19(4)8-10-6-5-7-11(13(10)16)14(17)18-21/h5-7,21H,8-9H2,1-4H3,(H2,17,18).
What are the key properties of tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate has a molecular weight of 311.36 g/mol, XLogP of 1.69, 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-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 58066384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).