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

C21H29F6N3O5S — CID 171695740

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;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(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyGHLOPFZMCDWEJX-LWPKXAGOSA-N
MW549.53 g/mol
LogP3.00
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695740) has the molecular formula C21H29F6N3O5S and a molecular weight of 549.53 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695740
Molecular FormulaC21H29F6N3O5S
Molecular Weight549.53 g/mol
Exact Mass549.17
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;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(CCN4CCCC4)[C@@H]3C2)c1
InChIInChI=1S/C17H27N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;2*(H,6,7)/t16-,17+;;/m1../s1
InChIKeyGHLOPFZMCDWEJX-LWPKXAGOSA-N
XLogP3.00
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171695740) 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;bis(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;bis(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;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(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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GHLOPFZMCDWEJX-LWPKXAGOSA-N. The full InChI is InChI=1S/C17H27N3OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,11,16-17H,1-2,5-10,12-14H2;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).