2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione

C18H23NO4 — CID 71402123

IUPAC2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2)N2CCCCC2)C(=O)O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-16(20)14(17(21)23-18)15(13-9-5-3-6-10-13)19-11-7-4-8-12-19/h3,5-6,9-10,14-15H,4,7-8,11-12H2,1-2H3
InChIKeySHWKUHGESRBBOV-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.67
Rot. Bonds3

About 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 71402123) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
PubChem CID71402123
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccccc2)N2CCCCC2)C(=O)O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-16(20)14(17(21)23-18)15(13-9-5-3-6-10-13)19-11-7-4-8-12-19/h3,5-6,9-10,14-15H,4,7-8,11-12H2,1-2H3
InChIKeySHWKUHGESRBBOV-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione (CID 71402123) is 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(c2ccccc2)N2CCCCC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is SHWKUHGESRBBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)22-16(20)14(17(21)23-18)15(13-9-5-3-6-10-13)19-11-7-4-8-12-19/h3,5-6,9-10,14-15H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 317.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).