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

C25H35NO5 — CID 58481602

IUPAC[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate
SMILESCON1CCC(CC2CC(OC(=O)OC(C)C)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C25H35NO5/c1-15(2)30-25(28)31-21-14-20(13-19-7-9-26(29-6)10-8-19)24(27)23(21)22-17(4)11-16(3)12-18(22)5/h11-12,15,19-20H,7-10,13-14H2,1-6H3
InChIKeyYOYWNWABIISJFK-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.14
Rot. Bonds6

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

[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate (PubChem CID 58481602) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate
PubChem CID58481602
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate
SMILESCON1CCC(CC2CC(OC(=O)OC(C)C)=C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C25H35NO5/c1-15(2)30-25(28)31-21-14-20(13-19-7-9-26(29-6)10-8-19)24(27)23(21)22-17(4)11-16(3)12-18(22)5/h11-12,15,19-20H,7-10,13-14H2,1-6H3
InChIKeyYOYWNWABIISJFK-UHFFFAOYSA-N
XLogP5.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] propan-2-yl carbonate?
The IUPAC name of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate (CID 58481602) is [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate is CON1CCC(CC2CC(OC(=O)OC(C)C)=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] propan-2-yl carbonate?
The InChIKey is YOYWNWABIISJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5/c1-15(2)30-25(28)31-21-14-20(13-19-7-9-26(29-6)10-8-19)24(27)23(21)22-17(4)11-16(3)12-18(22)5/h11-12,15,19-20H,7-10,13-14H2,1-6H3.
What are the key properties of [4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate?
[4-[(1-methoxypiperidin-4-yl)methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] propan-2-yl carbonate has a molecular weight of 429.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] propan-2-yl carbonate is sourced from PubChem (CID 58481602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).