(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 171692356

IUPAC(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyXRMJPNNDXFVSEI-XGNHNWJLSA-N
MW423.46 g/mol
LogP1.84
Rot. Bonds4

About (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171692356) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID171692356
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyXRMJPNNDXFVSEI-XGNHNWJLSA-N
XLogP1.84
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171692356) is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)n1.
What is the InChIKey of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is XRMJPNNDXFVSEI-XGNHNWJLSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-2-12(19-5-1)8-18-4-6-20-14-10-17(9-13(14)18)11-15-16-3-7-21-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).