tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride

C15H19ClF3NO7S — CID 174417314

IUPACtert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](OC(=O)CN)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H18F3NO7S.ClH/c1-14(2,3)25-13(21)12(24-11(20)8-19)9-4-6-10(7-5-9)26-27(22,23)15(16,17)18;/h4-7,12H,8,19H2,1-3H3;1H/t12-;/m1./s1
InChIKeyFWNVSNVFHTZUEA-UTONKHPSSA-N
MW449.83 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride

tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride (PubChem CID 174417314) has the molecular formula C15H19ClF3NO7S and a molecular weight of 449.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
PubChem CID174417314
Molecular FormulaC15H19ClF3NO7S
Molecular Weight449.83 g/mol
Exact Mass449.05
IUPAC Nametert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](OC(=O)CN)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H18F3NO7S.ClH/c1-14(2,3)25-13(21)12(24-11(20)8-19)9-4-6-10(7-5-9)26-27(22,23)15(16,17)18;/h4-7,12H,8,19H2,1-3H3;1H/t12-;/m1./s1
InChIKeyFWNVSNVFHTZUEA-UTONKHPSSA-N
XLogP2.22
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride?
The IUPAC name of tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride (CID 174417314) is tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride?
The canonical SMILES for tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride is CC(C)(C)OC(=O)[C@H](OC(=O)CN)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl.
What is the InChIKey of tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride?
The InChIKey is FWNVSNVFHTZUEA-UTONKHPSSA-N. The full InChI is InChI=1S/C15H18F3NO7S.ClH/c1-14(2,3)25-13(21)12(24-11(20)8-19)9-4-6-10(7-5-9)26-27(22,23)15(16,17)18;/h4-7,12H,8,19H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride?
tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride has a molecular weight of 449.83 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-aminoacetyl)oxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate;hydrochloride is sourced from PubChem (CID 174417314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).