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

C12H18F3NO7S — CID 10833418

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO7S/c1-10(2,3)22-9(18)16-11(8(17)21-4)5-7(6-11)23-24(19,20)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeyBXNRCFVXPOKXQF-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.45
Rot. Bonds4

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

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (PubChem CID 10833418) has the molecular formula C12H18F3NO7S and a molecular weight of 377.34 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
PubChem CID10833418
Molecular FormulaC12H18F3NO7S
Molecular Weight377.34 g/mol
Exact Mass377.08
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO7S/c1-10(2,3)22-9(18)16-11(8(17)21-4)5-7(6-11)23-24(19,20)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeyBXNRCFVXPOKXQF-UHFFFAOYSA-N
XLogP1.45
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.45
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 methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (CID 10833418) is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The InChIKey is BXNRCFVXPOKXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO7S/c1-10(2,3)22-9(18)16-11(8(17)21-4)5-7(6-11)23-24(19,20)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,18).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate has a molecular weight of 377.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 10833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).