2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C17H19F3N2O6S — CID 69239883

IUPAC2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCc1cn(Cc2ccccc2N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F)c(=O)o1
InChIInChI=1S/C17H19F3N2O6S/c1-11(2)10-27-16(24)22(29(25,26)17(18,19)20)14-7-5-4-6-13(14)9-21-8-12(3)28-15(21)23/h4-8,11H,9-10H2,1-3H3
InChIKeyCLFRKVVFAJCOSV-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.25
Rot. Bonds6

About 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 69239883) has the molecular formula C17H19F3N2O6S and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID69239883
Molecular FormulaC17H19F3N2O6S
Molecular Weight436.41 g/mol
Exact Mass436.09
IUPAC Name2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCc1cn(Cc2ccccc2N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F)c(=O)o1
InChIInChI=1S/C17H19F3N2O6S/c1-11(2)10-27-16(24)22(29(25,26)17(18,19)20)14-7-5-4-6-13(14)9-21-8-12(3)28-15(21)23/h4-8,11H,9-10H2,1-3H3
InChIKeyCLFRKVVFAJCOSV-UHFFFAOYSA-N
XLogP3.25
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 69239883) is 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is Cc1cn(Cc2ccccc2N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F)c(=O)o1.
What is the InChIKey of 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is CLFRKVVFAJCOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O6S/c1-11(2)10-27-16(24)22(29(25,26)17(18,19)20)14-7-5-4-6-13(14)9-21-8-12(3)28-15(21)23/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 436.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(5-methyl-2-oxo-1,3-oxazol-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 69239883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).