tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate

C24H30F4N2O6S — CID 118131757

IUPACtert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@@H](OCc3ccc(F)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C24H30F4N2O6S/c1-22(2,3)36-21(31)30(6)20-29-14-15-16(35-23(4,5)34-15)17(33-19(14)37-20)18(24(26,27)28)32-11-12-7-9-13(25)10-8-12/h7-10,14-19H,11H2,1-6H3/t14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyRTDPSINFKAOYME-RCFCFVIZSA-N
MW550.57 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate (PubChem CID 118131757) has the molecular formula C24H30F4N2O6S and a molecular weight of 550.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
PubChem CID118131757
Molecular FormulaC24H30F4N2O6S
Molecular Weight550.57 g/mol
Exact Mass550.18
IUPAC Nametert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@@H](OCc3ccc(F)cc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C24H30F4N2O6S/c1-22(2,3)36-21(31)30(6)20-29-14-15-16(35-23(4,5)34-15)17(33-19(14)37-20)18(24(26,27)28)32-11-12-7-9-13(25)10-8-12/h7-10,14-19H,11H2,1-6H3/t14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyRTDPSINFKAOYME-RCFCFVIZSA-N
XLogP4.86
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
tert-butyl N-[(1R,2R,6R,8R,9S)-11,12-dimethoxy-11,12-dimethyl-8-(2,2,2-trifluoro-1-hydroxyethyl)-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-ethylcarbamate
CID 69280867
(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
CID 118122485
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 69280762
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 134401931
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 159087346
tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123651621
tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 90269312
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
CID 90269323
tert-butyl N-[6,7-dihydroxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123983921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate (CID 118131757) is tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@@H](OCc3ccc(F)cc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
The InChIKey is RTDPSINFKAOYME-RCFCFVIZSA-N. The full InChI is InChI=1S/C24H30F4N2O6S/c1-22(2,3)36-21(31)30(6)20-29-14-15-16(35-23(4,5)34-15)17(33-19(14)37-20)18(24(26,27)28)32-11-12-7-9-13(25)10-8-12/h7-10,14-19H,11H2,1-6H3/t14-,15-,16+,17+,18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate has a molecular weight of 550.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate is sourced from PubChem (CID 118131757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).