4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one

C16H21NO3 — CID 46842433

IUPAC4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Oc2cc(C3CNC(=O)C3)ccc2OC)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)/i2D2,3D2,4D2,5D2,13D
InChIKeyHJORMJIFDVBMOB-TXQVKYKASA-N
MW284.40 g/mol
LogP2.62
Rot. Bonds4

About 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one

4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one (PubChem CID 46842433) has the molecular formula C16H21NO3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one
PubChem CID46842433
Molecular FormulaC16H21NO3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Oc2cc(C3CNC(=O)C3)ccc2OC)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)/i2D2,3D2,4D2,5D2,13D
InChIKeyHJORMJIFDVBMOB-TXQVKYKASA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one (CID 46842433) is 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Oc2cc(C3CNC(=O)C3)ccc2OC)C1([2H])[2H].
What is the InChIKey of 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one?
The InChIKey is HJORMJIFDVBMOB-TXQVKYKASA-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)/i2D2,3D2,4D2,5D2,13D.
What are the key properties of 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one?
4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one has a molecular weight of 284.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)oxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 46842433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).