3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate

C11H20F3NO5S — CID 88888550

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C11H20F3NO5S/c1-10(2,3)20-9(16)15(8-11(12,13)14)6-5-7-19-21(4,17)18/h5-8H2,1-4H3
InChIKeyLGZCGNQXVVZYCD-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.15
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate

3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate (PubChem CID 88888550) has the molecular formula C11H20F3NO5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate
PubChem CID88888550
Molecular FormulaC11H20F3NO5S
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C11H20F3NO5S/c1-10(2,3)20-9(16)15(8-11(12,13)14)6-5-7-19-21(4,17)18/h5-8H2,1-4H3
InChIKeyLGZCGNQXVVZYCD-UHFFFAOYSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate (CID 88888550) is 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate is CC(C)(C)OC(=O)N(CCCOS(C)(=O)=O)CC(F)(F)F.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate?
The InChIKey is LGZCGNQXVVZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO5S/c1-10(2,3)20-9(16)15(8-11(12,13)14)6-5-7-19-21(4,17)18/h5-8H2,1-4H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate?
3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate has a molecular weight of 335.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]propyl methanesulfonate is sourced from PubChem (CID 88888550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).