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

C20H21F3N2O4 — CID 127023122

IUPAC[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O2.C2HF3O2/c1-22-17-10-12-20(18(21)15-9-5-6-11-19-15)16(17)13-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-9,11,16-17H,10,12-13H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyQNIQMTMUFMKRNS-MCJVGQIASA-N
MW410.39 g/mol
LogP3.19
Rot. Bonds4

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

[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023122) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023122
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O2.C2HF3O2/c1-22-17-10-12-20(18(21)15-9-5-6-11-19-15)16(17)13-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-9,11,16-17H,10,12-13H2,1H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyQNIQMTMUFMKRNS-MCJVGQIASA-N
XLogP3.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 127023122) is [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C(=O)c2ccccn2)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QNIQMTMUFMKRNS-MCJVGQIASA-N. The full InChI is InChI=1S/C18H20N2O2.C2HF3O2/c1-22-17-10-12-20(18(21)15-9-5-6-11-19-15)16(17)13-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-9,11,16-17H,10,12-13H2,1H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 410.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).