tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate

C18H26FNO3S — CID 68718131

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCSc1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(11-19)15(22-18(20,4)5)12-7-9-13(24-6)10-8-12/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyPNXGCGXFICNPJA-HUUCEWRRSA-N
MW355.48 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 68718131) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate
PubChem CID68718131
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCSc1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(11-19)15(22-18(20,4)5)12-7-9-13(24-6)10-8-12/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyPNXGCGXFICNPJA-HUUCEWRRSA-N
XLogP4.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate (CID 68718131) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate is CSc1ccc([C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]2CF)cc1.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is PNXGCGXFICNPJA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(11-19)15(22-18(20,4)5)12-7-9-13(24-6)10-8-12/h7-10,14-15H,11H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68718131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).