[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O7S — CID 155849584

IUPAC[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5S.C2HF3O2/c1-12-15(13(2)26-19-12)9-20-10-16-14(3-8-27(23,24)17(16)11-20)18(22)21-4-6-25-7-5-21;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyAASSIJDHYIHJMP-XJEXWWMKSA-N
MW511.52 g/mol
LogP1.02
Rot. Bonds3

About [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849584) has the molecular formula C20H28F3N3O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155849584
Molecular FormulaC20H28F3N3O7S
Molecular Weight511.52 g/mol
Exact Mass511.16
IUPAC Name[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5S.C2HF3O2/c1-12-15(13(2)26-19-12)9-20-10-16-14(3-8-27(23,24)17(16)11-20)18(22)21-4-6-25-7-5-21;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyAASSIJDHYIHJMP-XJEXWWMKSA-N
XLogP1.02
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849584) is [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AASSIJDHYIHJMP-XJEXWWMKSA-N. The full InChI is InChI=1S/C18H27N3O5S.C2HF3O2/c1-12-15(13(2)26-19-12)9-20-10-16-14(3-8-27(23,24)17(16)11-20)18(22)21-4-6-25-7-5-21;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t14-,16-,17-;/m1./s1.
What are the key properties of [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 511.52 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).