tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H29F2NO4S — CID 69406289

IUPACtert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2cc(F)cc(F)c2)C(CS(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C24H29F2NO4S/c1-23(2,3)31-22(28)27-20(13-16-11-17(25)14-18(26)12-16)21(30-24(27,4)5)15-32(29)19-9-7-6-8-10-19/h6-12,14,20-21H,13,15H2,1-5H3
InChIKeySLZGRCMZIFOWLT-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 69406289) has the molecular formula C24H29F2NO4S and a molecular weight of 465.56 g/mol. Its IUPAC name is tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID69406289
Molecular FormulaC24H29F2NO4S
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Nametert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2cc(F)cc(F)c2)C(CS(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C24H29F2NO4S/c1-23(2,3)31-22(28)27-20(13-16-11-17(25)14-18(26)12-16)21(30-24(27,4)5)15-32(29)19-9-7-6-8-10-19/h6-12,14,20-21H,13,15H2,1-5H3
InChIKeySLZGRCMZIFOWLT-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 69406289) is tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2cc(F)cc(F)c2)C(CS(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SLZGRCMZIFOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO4S/c1-23(2,3)31-22(28)27-20(13-16-11-17(25)14-18(26)12-16)21(30-24(27,4)5)15-32(29)19-9-7-6-8-10-19/h6-12,14,20-21H,13,15H2,1-5H3.
What are the key properties of tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(benzenesulfinylmethyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69406289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).