2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

C18H23F3N2O6S — CID 69241062

IUPAC2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCC1COC(=O)N1Cc1ccccc1N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O6S/c1-4-14-11-29-16(24)22(14)9-13-7-5-6-8-15(13)23(17(25)28-10-12(2)3)30(26,27)18(19,20)21/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyXDOWYJOIBDQHSJ-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.87
Rot. Bonds7

About 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate

2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 69241062) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
PubChem CID69241062
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
SMILESCCC1COC(=O)N1Cc1ccccc1N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H23F3N2O6S/c1-4-14-11-29-16(24)22(14)9-13-7-5-6-8-15(13)23(17(25)28-10-12(2)3)30(26,27)18(19,20)21/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyXDOWYJOIBDQHSJ-UHFFFAOYSA-N
XLogP3.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 69241062) is 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCC1COC(=O)N1Cc1ccccc1N(C(=O)OCC(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is XDOWYJOIBDQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c1-4-14-11-29-16(24)22(14)9-13-7-5-6-8-15(13)23(17(25)28-10-12(2)3)30(26,27)18(19,20)21/h5-8,12,14H,4,9-11H2,1-3H3.
What are the key properties of 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 452.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 69241062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).