1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C19H27F3N2O4 — CID 155861724

IUPAC1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-16H,9-13H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyGDFCOGWWHPQEJU-RCPFAERMSA-N
MW404.43 g/mol
LogP2.43
Rot. Bonds6

About 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861724) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155861724
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-16H,9-13H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyGDFCOGWWHPQEJU-RCPFAERMSA-N
XLogP2.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023561
[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838622
[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847252
(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155827113
2-[(2R,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 125219088
(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
(2S,3R)-1-(furan-2-ylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155863250
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526
1-[2-[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 131697074
4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673279

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 155861724) is 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GDFCOGWWHPQEJU-RCPFAERMSA-N. The full InChI is InChI=1S/C17H26N2O2.C2HF3O2/c1-18(2)15-9-11-19(17(20)10-12-21-3)16(15)13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,15-16H,9-13H2,1-3H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).