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

C23H28FNO3S — CID 91174233

IUPACtert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(Sc3ccc(F)cc3)cc2)COC1(C)C
InChIInChI=1S/C23H28FNO3S/c1-22(2,3)28-21(26)25-18(15-27-23(25,4)5)14-16-6-10-19(11-7-16)29-20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3
InChIKeyVJFCMIMKLWVPIV-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.89
Rot. Bonds4

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

tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91174233) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91174233
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(Sc3ccc(F)cc3)cc2)COC1(C)C
InChIInChI=1S/C23H28FNO3S/c1-22(2,3)28-21(26)25-18(15-27-23(25,4)5)14-16-6-10-19(11-7-16)29-20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3
InChIKeyVJFCMIMKLWVPIV-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91174233) is tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(Sc3ccc(F)cc3)cc2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VJFCMIMKLWVPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-22(2,3)28-21(26)25-18(15-27-23(25,4)5)14-16-6-10-19(11-7-16)29-20-12-8-17(24)9-13-20/h6-13,18H,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-fluorophenyl)sulfanylphenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).