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

C19H26F3N3O4S — CID 171696715

IUPAC[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-17(16-4-3-11-23-16)20-12-14-15(13-20)22-10-9-19(14)8-7-18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,11,14-15H,1-2,5-10,12-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFGZAVRCUGFLKCQ-LIOBNPLQSA-N
MW449.50 g/mol
LogP2.00
Rot. Bonds4

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

[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171696715) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171696715
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-17(16-4-3-11-23-16)20-12-14-15(13-20)22-10-9-19(14)8-7-18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,11,14-15H,1-2,5-10,12-13H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFGZAVRCUGFLKCQ-LIOBNPLQSA-N
XLogP2.00
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693272
(4aR,7aS)-6-(pyridin-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tetrakis(2,2,2-trifluoroacetic acid)
CID 127023960
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-2-yl)methanone
CID 97377474
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone
CID 97377475
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841548
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857161
N-(2-morpholin-4-ylethyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511031
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
1-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97015555

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171696715) is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FGZAVRCUGFLKCQ-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-17(16-4-3-11-23-16)20-12-14-15(13-20)22-10-9-19(14)8-7-18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,11,14-15H,1-2,5-10,12-13H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.00, 4 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)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).