tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate

C27H27NO4S — CID 134872120

IUPACtert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Sc2ccccc2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)32-26(30)28-22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)31-25(29)24(28)33-21-17-11-6-12-18-21/h4-18,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeyOJXCFFJTHABVJW-RBZQAINGSA-N
MW461.58 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate

tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate (PubChem CID 134872120) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
PubChem CID134872120
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Nametert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Sc2ccccc2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)32-26(30)28-22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)31-25(29)24(28)33-21-17-11-6-12-18-21/h4-18,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeyOJXCFFJTHABVJW-RBZQAINGSA-N
XLogP6.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10993081
Tert-butyl (3s,5s,6r)-3-allyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11058313
Benzyl [(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetate
CID 57974088
benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 58510291
1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
CID 90699788
[4-[(4-Fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
CID 91236266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate (CID 134872120) is tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1[C@H](Sc2ccccc2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate?
The InChIKey is OJXCFFJTHABVJW-RBZQAINGSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-27(2,3)32-26(30)28-22(19-13-7-4-8-14-19)23(20-15-9-5-10-16-20)31-25(29)24(28)33-21-17-11-6-12-18-21/h4-18,22-24H,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate?
tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate is sourced from PubChem (CID 134872120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).