tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate

C12H20F3N3O4 — CID 134917289

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3N3O4/c1-10(2,3)21-8(19)16-7(18-12(13,14)15)17-9(20)22-11(4,5)6/h1-6H3,(H2,16,17,18,19,20)
InChIKeyYCLRCBBZTJASJO-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.91
Rot. Bonds

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate (PubChem CID 134917289) has the molecular formula C12H20F3N3O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate
PubChem CID134917289
Molecular FormulaC12H20F3N3O4
Molecular Weight327.30 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3N3O4/c1-10(2,3)21-8(19)16-7(18-12(13,14)15)17-9(20)22-11(4,5)6/h1-6H3,(H2,16,17,18,19,20)
InChIKeyYCLRCBBZTJASJO-UHFFFAOYSA-N
XLogP2.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.91
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate (CID 134917289) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate?
The InChIKey is YCLRCBBZTJASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O4/c1-10(2,3)21-8(19)16-7(18-12(13,14)15)17-9(20)22-11(4,5)6/h1-6H3,(H2,16,17,18,19,20).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate has a molecular weight of 327.30 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 134917289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).