6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C15H17F3N2O2 — CID 175947754

IUPAC6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESCO[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)C1
InChIInChI=1S/C15H17F3N2O2/c1-22-10-2-3-20(8-10)7-9-4-11-12(6-19-14(11)21)13(5-9)15(16,17)18/h4-5,10H,2-3,6-8H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyHVEBERYHMNIIPS-SNVBAGLBSA-N
MW314.31 g/mol
LogP2.17
Rot. Bonds3

About 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 175947754) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID175947754
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESCO[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)C1
InChIInChI=1S/C15H17F3N2O2/c1-22-10-2-3-20(8-10)7-9-4-11-12(6-19-14(11)21)13(5-9)15(16,17)18/h4-5,10H,2-3,6-8H2,1H3,(H,19,21)/t10-/m1/s1
InChIKeyHVEBERYHMNIIPS-SNVBAGLBSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 175947754) is 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is CO[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CNC3=O)C1.
What is the InChIKey of 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is HVEBERYHMNIIPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-22-10-2-3-20(8-10)7-9-4-11-12(6-19-14(11)21)13(5-9)15(16,17)18/h4-5,10H,2-3,6-8H2,1H3,(H,19,21)/t10-/m1/s1.
What are the key properties of 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 314.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175947754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).