tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate

C15H22FNO5S — CID 118063160

IUPACtert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate
SMILESCC(C)(C)OC(=O)C(NCCOS(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C15H22FNO5S/c1-15(2,3)22-14(18)13(11-7-5-6-8-12(11)16)17-9-10-21-23(4,19)20/h5-8,13,17H,9-10H2,1-4H3
InChIKeyFRFKWUSGNNQDGH-UHFFFAOYSA-N
MW347.41 g/mol
LogP1.77
Rot. Bonds7

About tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate

tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate (PubChem CID 118063160) has the molecular formula C15H22FNO5S and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate
PubChem CID118063160
Molecular FormulaC15H22FNO5S
Molecular Weight347.41 g/mol
Exact Mass347.12
IUPAC Nametert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate
SMILESCC(C)(C)OC(=O)C(NCCOS(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C15H22FNO5S/c1-15(2,3)22-14(18)13(11-7-5-6-8-12(11)16)17-9-10-21-23(4,19)20/h5-8,13,17H,9-10H2,1-4H3
InChIKeyFRFKWUSGNNQDGH-UHFFFAOYSA-N
XLogP1.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate?
The IUPAC name of tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate (CID 118063160) is tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate.
What is the SMILES notation for tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate?
The canonical SMILES for tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate is CC(C)(C)OC(=O)C(NCCOS(C)(=O)=O)c1ccccc1F.
What is the InChIKey of tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate?
The InChIKey is FRFKWUSGNNQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO5S/c1-15(2,3)22-14(18)13(11-7-5-6-8-12(11)16)17-9-10-21-23(4,19)20/h5-8,13,17H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate?
tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate has a molecular weight of 347.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluorophenyl)-2-(2-methylsulfonyloxyethylamino)acetate is sourced from PubChem (CID 118063160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).