(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C15H20F3NO4S — CID 155829418

IUPAC(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO2S.C2HF3O2/c1-15-12-3-2-11-13(12)16-6-5-14(11)8-10-4-7-17-9-10;3-2(4,5)1(6)7/h4,7,9,11-13H,2-3,5-6,8H2,1H3;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyGVTRUEPAJSXFJY-LUHWTZLKSA-N
MW367.39 g/mol
LogP2.76
Rot. Bonds3

About (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155829418) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155829418
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Name(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO2S.C2HF3O2/c1-15-12-3-2-11-13(12)16-6-5-14(11)8-10-4-7-17-9-10;3-2(4,5)1(6)7/h4,7,9,11-13H,2-3,5-6,8H2,1H3;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyGVTRUEPAJSXFJY-LUHWTZLKSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155852638
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155837532
1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155859451
(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862683
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155860327
2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155852536
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842194

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155829418) is (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is GVTRUEPAJSXFJY-LUHWTZLKSA-N. The full InChI is InChI=1S/C13H19NO2S.C2HF3O2/c1-15-12-3-2-11-13(12)16-6-5-14(11)8-10-4-7-17-9-10;3-2(4,5)1(6)7/h4,7,9,11-13H,2-3,5-6,8H2,1H3;(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 367.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).