1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione

C12H19NO4 — CID 114170328

IUPAC1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(C2(CO)CCOCC2)C1=O
InChIInChI=1S/C12H19NO4/c1-11(2)7-9(15)13(10(11)16)12(8-14)3-5-17-6-4-12/h14H,3-8H2,1-2H3
InChIKeyWYXPDCAVHRTEBK-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.31
Rot. Bonds2

About 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione

1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 114170328) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID114170328
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(C2(CO)CCOCC2)C1=O
InChIInChI=1S/C12H19NO4/c1-11(2)7-9(15)13(10(11)16)12(8-14)3-5-17-6-4-12/h14H,3-8H2,1-2H3
InChIKeyWYXPDCAVHRTEBK-UHFFFAOYSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione (CID 114170328) is 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione is CC1(C)CC(=O)N(C2(CO)CCOCC2)C1=O.
What is the InChIKey of 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is WYXPDCAVHRTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2)7-9(15)13(10(11)16)12(8-14)3-5-17-6-4-12/h14H,3-8H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 241.29 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)oxan-4-yl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 114170328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).