[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

C14H18F3NO5S — CID 18459135

IUPAC[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO5S/c1-13(2,3)22-12(19)18-9-8-10-4-6-11(7-5-10)23-24(20,21)14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyQQRSFTFFNIRYNA-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.98
Rot. Bonds5

About [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 18459135) has the molecular formula C14H18F3NO5S and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID18459135
Molecular FormulaC14H18F3NO5S
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO5S/c1-13(2,3)22-12(19)18-9-8-10-4-6-11(7-5-10)23-24(20,21)14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyQQRSFTFFNIRYNA-UHFFFAOYSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.98
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 [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 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 [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate (CID 18459135) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QQRSFTFFNIRYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5S/c1-13(2,3)22-12(19)18-9-8-10-4-6-11(7-5-10)23-24(20,21)14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate?
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 369.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18459135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).