(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;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O6S — CID 155841028

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;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;2*(H,6,7)/t12?,13-,14+;;/m1../s1
InChIKeyUSXIVVHSKNQPFQ-DWMQUUDTSA-N
MW537.48 g/mol
LogP2.47
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841028) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841028
Molecular FormulaC19H25F6N3O6S
Molecular Weight537.48 g/mol
Exact Mass537.14
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;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)n1
InChIInChI=1S/C15H23N3O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;2*(H,6,7)/t12?,13-,14+;;/m1../s1
InChIKeyUSXIVVHSKNQPFQ-DWMQUUDTSA-N
XLogP2.47
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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;bis(2,2,2-trifluoroacetic acid) with MolForge

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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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 155841028) 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;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is USXIVVHSKNQPFQ-DWMQUUDTSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).