[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

C15H18F3NO5S — CID 22719604

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-11-6-9-4-5-12(8-10(9)7-11)24-25(21,22)15(16,17)18/h4-5,8,11H,6-7H2,1-3H3,(H,19,20)
InChIKeyUWOIAASQJWCHGA-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.91
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 22719604) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
PubChem CID22719604
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-11-6-9-4-5-12(8-10(9)7-11)24-25(21,22)15(16,17)18/h4-5,8,11H,6-7H2,1-3H3,(H,19,20)
InChIKeyUWOIAASQJWCHGA-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 22719604) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is UWOIAASQJWCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-11-6-9-4-5-12(8-10(9)7-11)24-25(21,22)15(16,17)18/h4-5,8,11H,6-7H2,1-3H3,(H,19,20).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 381.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22719604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).