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

C19H28F3N3O3S — CID 155859943

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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;(H,6,7)/t16-,17+;/m1./s1
InChIKeySBYNFPFEOGXWJF-PPPUBMIESA-N
MW435.51 g/mol
LogP2.36
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;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;2,2,2-trifluoroacetic acid (PubChem CID 155859943) has the molecular formula C19H28F3N3O3S and a molecular weight of 435.51 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;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;2,2,2-trifluoroacetic acid
PubChem CID155859943
Molecular FormulaC19H28F3N3O3S
Molecular Weight435.51 g/mol
Exact Mass435.18
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;(H,6,7)/t16-,17+;/m1./s1
InChIKeySBYNFPFEOGXWJF-PPPUBMIESA-N
XLogP2.36
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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;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;2,2,2-trifluoroacetic acid (CID 155859943) 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;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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is SBYNFPFEOGXWJF-PPPUBMIESA-N. The full InChI is InChI=1S/C17H27N3OS.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 435.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).