tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate

C12H16FN3O3 — CID 141483623

IUPACtert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)18-11(17)19-16-10(14)15-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H3,14,15,16)
InChIKeySQIHVVGVKABSKN-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate

tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate (PubChem CID 141483623) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate
PubChem CID141483623
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Nametert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)18-11(17)19-16-10(14)15-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H3,14,15,16)
InChIKeySQIHVVGVKABSKN-UHFFFAOYSA-N
XLogP2.23
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate?
The IUPAC name of tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate (CID 141483623) is tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate?
The canonical SMILES for tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate is CC(C)(C)OC(=O)ON/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate?
The InChIKey is SQIHVVGVKABSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,3)18-11(17)19-16-10(14)15-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H3,14,15,16).
What are the key properties of tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate?
tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate has a molecular weight of 269.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate is sourced from PubChem (CID 141483623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).