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

C26H31F2NO5S — CID 25067951

IUPACtert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OC(Sc1ccccc1)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H31F2NO5S/c1-16(30)32-23(35-20-10-8-7-9-11-20)22-21(14-17-12-18(27)15-19(28)13-17)29(26(5,6)33-22)24(31)34-25(2,3)4/h7-13,15,21-23H,14H2,1-6H3/t21-,22-,23?/m0/s1
InChIKeyYFLKQSVXYTXSGY-OJSMNCEXSA-N
MW507.60 g/mol
LogP5.93
Rot. Bonds6

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

tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25067951) has the molecular formula C26H31F2NO5S and a molecular weight of 507.60 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25067951
Molecular FormulaC26H31F2NO5S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Nametert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OC(Sc1ccccc1)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H31F2NO5S/c1-16(30)32-23(35-20-10-8-7-9-11-20)22-21(14-17-12-18(27)15-19(28)13-17)29(26(5,6)33-22)24(31)34-25(2,3)4/h7-13,15,21-23H,14H2,1-6H3/t21-,22-,23?/m0/s1
InChIKeyYFLKQSVXYTXSGY-OJSMNCEXSA-N
XLogP5.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 25067951) is tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)OC(Sc1ccccc1)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YFLKQSVXYTXSGY-OJSMNCEXSA-N. The full InChI is InChI=1S/C26H31F2NO5S/c1-16(30)32-23(35-20-10-8-7-9-11-20)22-21(14-17-12-18(27)15-19(28)13-17)29(26(5,6)33-22)24(31)34-25(2,3)4/h7-13,15,21-23H,14H2,1-6H3/t21-,22-,23?/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[acetyloxy(phenylsulfanyl)methyl]-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25067951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).