ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate

C13H20F3NO7S — CID 87088699

IUPACethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO7S/c1-5-22-9(18)12(17-10(19)23-11(2,3)4)6-8(7-12)24-25(20,21)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19)
InChIKeyXPHXCNDKWBYJKS-UHFFFAOYSA-N
MW391.36 g/mol
LogP1.84
Rot. Bonds5

About ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate

ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (PubChem CID 87088699) has the molecular formula C13H20F3NO7S and a molecular weight of 391.36 g/mol. Its IUPAC name is ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
PubChem CID87088699
Molecular FormulaC13H20F3NO7S
Molecular Weight391.36 g/mol
Exact Mass391.09
IUPAC Nameethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO7S/c1-5-22-9(18)12(17-10(19)23-11(2,3)4)6-8(7-12)24-25(20,21)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19)
InChIKeyXPHXCNDKWBYJKS-UHFFFAOYSA-N
XLogP1.84
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (CID 87088699) is ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The InChIKey is XPHXCNDKWBYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO7S/c1-5-22-9(18)12(17-10(19)23-11(2,3)4)6-8(7-12)24-25(20,21)13(14,15)16/h8H,5-7H2,1-4H3,(H,17,19).
What are the key properties of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 87088699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).