1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid

C11H16F3NO7S — CID 87088722

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO7S/c1-9(2,3)21-8(18)15-10(7(16)17)4-6(5-10)22-23(19,20)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyOZGUBLHKSOQDKM-UHFFFAOYSA-N
MW363.31 g/mol
LogP1.36
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid (PubChem CID 87088722) has the molecular formula C11H16F3NO7S and a molecular weight of 363.31 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid
PubChem CID87088722
Molecular FormulaC11H16F3NO7S
Molecular Weight363.31 g/mol
Exact Mass363.06
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO7S/c1-9(2,3)21-8(18)15-10(7(16)17)4-6(5-10)22-23(19,20)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyOZGUBLHKSOQDKM-UHFFFAOYSA-N
XLogP1.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid (CID 87088722) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid?
The InChIKey is OZGUBLHKSOQDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO7S/c1-9(2,3)21-8(18)15-10(7(16)17)4-6(5-10)22-23(19,20)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid has a molecular weight of 363.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 87088722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).