(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine

C13H21FN2O3S — CID 69280856

IUPAC(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
SMILESC[C@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21FN2O3S/c1-6(14)8-10-9(18-13(2,3)19-10)7-11(17-8)20-12(15-7)16(4)5/h6-11H,1-5H3/t6-,7+,8+,9+,10+,11+/m0/s1
InChIKeyAHTNBLGITOXLQP-FHMMKVKMSA-N
MW304.39 g/mol
LogP1.62
Rot. Bonds1

About (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine

(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine (PubChem CID 69280856) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine.

Molecular Properties

Compound Name(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
PubChem CID69280856
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
SMILESC[C@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21FN2O3S/c1-6(14)8-10-9(18-13(2,3)19-10)7-11(17-8)20-12(15-7)16(4)5/h6-11H,1-5H3/t6-,7+,8+,9+,10+,11+/m0/s1
InChIKeyAHTNBLGITOXLQP-FHMMKVKMSA-N
XLogP1.62
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The IUPAC name of (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine (CID 69280856) is (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine.
What is the SMILES notation for (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The canonical SMILES for (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine is C[C@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The InChIKey is AHTNBLGITOXLQP-FHMMKVKMSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-6(14)8-10-9(18-13(2,3)19-10)7-11(17-8)20-12(15-7)16(4)5/h6-11H,1-5H3/t6-,7+,8+,9+,10+,11+/m0/s1.
What are the key properties of (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
(1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine has a molecular weight of 304.39 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9S)-8-[(1S)-1-fluoroethyl]-N,N,11,11-tetramethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine is sourced from PubChem (CID 69280856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).