3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one

C16H21NO3 — CID 46841396

IUPAC3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(C2([2H])CNC(=O)C2([2H])[2H])cc1OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/i1D3,2D2,3D2,4D2,5D2,9D2,12D,13D
InChIKeyHJORMJIFDVBMOB-IHSVNNJASA-N
MW290.44 g/mol
LogP2.62
Rot. Bonds5

About 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one

3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one (PubChem CID 46841396) has the molecular formula C16H21NO3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one
PubChem CID46841396
Molecular FormulaC16H21NO3
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Name3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(C2([2H])CNC(=O)C2([2H])[2H])cc1OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/i1D3,2D2,3D2,4D2,5D2,9D2,12D,13D
InChIKeyHJORMJIFDVBMOB-IHSVNNJASA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one (CID 46841396) is 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one is [2H]C([2H])([2H])Oc1ccc(C2([2H])CNC(=O)C2([2H])[2H])cc1OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is HJORMJIFDVBMOB-IHSVNNJASA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/i1D3,2D2,3D2,4D2,5D2,9D2,12D,13D.
What are the key properties of 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one?
3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 290.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trideuterio-4-[3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxy-4-(trideuteriomethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 46841396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).