[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate

C23H31NO4 — CID 58481631

IUPAC[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate
SMILESCON1CCC(CC2CC(OC(C)=O)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C23H31NO4/c1-14-10-15(2)21(16(3)11-14)22-20(28-17(4)25)13-19(23(22)26)12-18-6-8-24(27-5)9-7-18/h10-11,18-19H,6-9,12-13H2,1-5H3
InChIKeyGSWFAENPMIARKE-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.14
Rot. Bonds5

About [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate

[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate (PubChem CID 58481631) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate
PubChem CID58481631
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate
SMILESCON1CCC(CC2CC(OC(C)=O)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C23H31NO4/c1-14-10-15(2)21(16(3)11-14)22-20(28-17(4)25)13-19(23(22)26)12-18-6-8-24(27-5)9-7-18/h10-11,18-19H,6-9,12-13H2,1-5H3
InChIKeyGSWFAENPMIARKE-UHFFFAOYSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate?
The IUPAC name of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate (CID 58481631) is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate.
What is the SMILES notation for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate?
The canonical SMILES for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate is CON1CCC(CC2CC(OC(C)=O)=C(c3c(C)cc(C)cc3C)C2=O)CC1.
What is the InChIKey of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate?
The InChIKey is GSWFAENPMIARKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-14-10-15(2)21(16(3)11-14)22-20(28-17(4)25)13-19(23(22)26)12-18-6-8-24(27-5)9-7-18/h10-11,18-19H,6-9,12-13H2,1-5H3.
What are the key properties of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate?
[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate has a molecular weight of 385.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] acetate is sourced from PubChem (CID 58481631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).