methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate

C12H18F3NO7S — CID 89365981

IUPACmethyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCCCCOC(=O)NC1(C(=O)OC)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO7S/c1-3-4-5-22-10(18)16-11(9(17)21-2)6-8(7-11)23-24(19,20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)
InChIKeyZLVQLMJUUFKZPU-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.45
Rot. Bonds7

About methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate

methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (PubChem CID 89365981) has the molecular formula C12H18F3NO7S and a molecular weight of 377.34 g/mol. Its IUPAC name is methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
PubChem CID89365981
Molecular FormulaC12H18F3NO7S
Molecular Weight377.34 g/mol
Exact Mass377.08
IUPAC Namemethyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
SMILESCCCCOC(=O)NC1(C(=O)OC)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO7S/c1-3-4-5-22-10(18)16-11(9(17)21-2)6-8(7-11)23-24(19,20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)
InChIKeyZLVQLMJUUFKZPU-UHFFFAOYSA-N
XLogP1.45
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate (CID 89365981) is methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is CCCCOC(=O)NC1(C(=O)OC)CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
The InChIKey is ZLVQLMJUUFKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO7S/c1-3-4-5-22-10(18)16-11(9(17)21-2)6-8(7-11)23-24(19,20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18).
What are the key properties of methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate?
methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate has a molecular weight of 377.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 89365981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).