(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 155825204

IUPAC(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-14-6-7-16(11-12-3-2-10-20-12)13(14)4-5-15(17)18;3-2(4,5)1(6)7/h2-3,10,13-14H,4-9,11H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyUMWOBRAPOJENFV-DTPOWOMPSA-N
MW408.44 g/mol
LogP2.59
Rot. Bonds5

About (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155825204) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155825204
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-14-6-7-16(11-12-3-2-10-20-12)13(14)4-5-15(17)18;3-2(4,5)1(6)7/h2-3,10,13-14H,4-9,11H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyUMWOBRAPOJENFV-DTPOWOMPSA-N
XLogP2.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155825204) is (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is UMWOBRAPOJENFV-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-19-9-8-17-14-6-7-16(11-12-3-2-10-20-12)13(14)4-5-15(17)18;3-2(4,5)1(6)7/h2-3,10,13-14H,4-9,11H2,1H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).