tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H28FNO5S — CID 91365612

IUPACtert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)COC1(C)C
InChIInChI=1S/C23H28FNO5S/c1-22(2,3)30-21(26)25-18(15-29-23(25,4)5)14-16-6-10-19(11-7-16)31(27,28)20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3
InChIKeyHMHPCULLIGJHOH-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91365612) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91365612
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Nametert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)COC1(C)C
InChIInChI=1S/C23H28FNO5S/c1-22(2,3)30-21(26)25-18(15-29-23(25,4)5)14-16-6-10-19(11-7-16)31(27,28)20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3
InChIKeyHMHPCULLIGJHOH-UHFFFAOYSA-N
XLogP4.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91365612) is tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HMHPCULLIGJHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-22(2,3)30-21(26)25-18(15-29-23(25,4)5)14-16-6-10-19(11-7-16)31(27,28)20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91365612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).