1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C20H23F3N2O4S — CID 155848371

IUPAC1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(C(=O)Cc2cccs2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2S.C2HF3O2/c1-2-22-17-7-9-20(18(21)12-15-6-4-10-23-15)16(17)11-14-5-3-8-19-13-14;3-2(4,5)1(6)7/h3-6,8,10,13,16-17H,2,7,9,11-12H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyDYXXUKOKTSEGBI-GBNZRNLASA-N
MW444.48 g/mol
LogP3.57
Rot. Bonds6

About 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848371) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155848371
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(C(=O)Cc2cccs2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O2S.C2HF3O2/c1-2-22-17-7-9-20(18(21)12-15-6-4-10-23-15)16(17)11-14-5-3-8-19-13-14;3-2(4,5)1(6)7/h3-6,8,10,13,16-17H,2,7,9,11-12H2,1H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyDYXXUKOKTSEGBI-GBNZRNLASA-N
XLogP3.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 97470570
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70786893
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155835201
1-[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155854300
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97470514
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155848371) is 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CCO[C@@H]1CCN(C(=O)Cc2cccs2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DYXXUKOKTSEGBI-GBNZRNLASA-N. The full InChI is InChI=1S/C18H22N2O2S.C2HF3O2/c1-2-22-17-7-9-20(18(21)12-15-6-4-10-23-15)16(17)11-14-5-3-8-19-13-14;3-2(4,5)1(6)7/h3-6,8,10,13,16-17H,2,7,9,11-12H2,1H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).