[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H19F3N2O4 — CID 171673279

IUPAC[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H18N2O2.C2HF3O2/c20-16-9-11-19(17(21)14-8-4-5-10-18-14)15(16)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-8,10,15-16,20H,9,11-12H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySSGDYVSSBULBAI-IDVLALEDSA-N
MW396.37 g/mol
LogP2.53
Rot. Bonds3

About [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171673279) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171673279
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H18N2O2.C2HF3O2/c20-16-9-11-19(17(21)14-8-4-5-10-18-14)15(16)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-8,10,15-16,20H,9,11-12H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySSGDYVSSBULBAI-IDVLALEDSA-N
XLogP2.53
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 131688216
[(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,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131688110
(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
[(2R,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 124835252
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171673279) is [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SSGDYVSSBULBAI-IDVLALEDSA-N. The full InChI is InChI=1S/C17H18N2O2.C2HF3O2/c20-16-9-11-19(17(21)14-8-4-5-10-18-14)15(16)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-8,10,15-16,20H,9,11-12H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 396.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).