tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate

C13H18FNO4S — CID 18314084

IUPACtert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyKLFMILUMONGBIN-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate

tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate (PubChem CID 18314084) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate
PubChem CID18314084
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Nametert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyKLFMILUMONGBIN-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate (CID 18314084) is tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate?
The InChIKey is KLFMILUMONGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate?
tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate has a molecular weight of 303.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluorophenyl)methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 18314084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).