(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

C23H30F9N3O7S — CID 171685914

IUPAC(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.3C2HF3O2/c1-2-6-18(5-1)7-8-20-9-10-21-17-14-19(13-16(17)20)12-15-4-3-11-22-15;3*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
InChIKeyWNBKQVDHIVZOAB-LEEPVOCISA-N
MW663.56 g/mol
LogP3.63
Rot. Bonds5

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

(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171685914) has the molecular formula C23H30F9N3O7S and a molecular weight of 663.56 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID171685914
Molecular FormulaC23H30F9N3O7S
Molecular Weight663.56 g/mol
Exact Mass663.17
IUPAC Name(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.3C2HF3O2/c1-2-6-18(5-1)7-8-20-9-10-21-17-14-19(13-16(17)20)12-15-4-3-11-22-15;3*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
InChIKeyWNBKQVDHIVZOAB-LEEPVOCISA-N
XLogP3.63
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (CID 171685914) is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c1.
What is the InChIKey of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WNBKQVDHIVZOAB-LEEPVOCISA-N. The full InChI is InChI=1S/C17H27N3OS.3C2HF3O2/c1-2-6-18(5-1)7-8-20-9-10-21-17-14-19(13-16(17)20)12-15-4-3-11-22-15;3*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1.
What are the key properties of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 663.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).