methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate

C9H17FN4O3 — CID 54445201

IUPACmethyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate
SMILESCOC(=NC(=O)NCF)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H17FN4O3/c1-9(2,3)14-7(16)13-8(17-4)12-6(15)11-5-10/h5H2,1-4H3,(H3,11,12,13,14,15,16)
InChIKeyWQZLYCXBMFENFS-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.72
Rot. Bonds1

About methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate

methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate (PubChem CID 54445201) has the molecular formula C9H17FN4O3 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate
PubChem CID54445201
Molecular FormulaC9H17FN4O3
Molecular Weight248.26 g/mol
Exact Mass248.13
IUPAC Namemethyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate
SMILESCOC(=NC(=O)NCF)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H17FN4O3/c1-9(2,3)14-7(16)13-8(17-4)12-6(15)11-5-10/h5H2,1-4H3,(H3,11,12,13,14,15,16)
InChIKeyWQZLYCXBMFENFS-UHFFFAOYSA-N
XLogP0.72
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate 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 methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate (CID 54445201) is methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate is COC(=NC(=O)NCF)NC(=O)NC(C)(C)C.
What is the InChIKey of methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate?
The InChIKey is WQZLYCXBMFENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN4O3/c1-9(2,3)14-7(16)13-8(17-4)12-6(15)11-5-10/h5H2,1-4H3,(H3,11,12,13,14,15,16).
What are the key properties of methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate?
methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate has a molecular weight of 248.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(tert-butylcarbamoyl)-N'-(fluoromethylcarbamoyl)carbamimidate is sourced from PubChem (CID 54445201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).