1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

C12H19NO4 — CID 113269057

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC2(O)CCOCC2)C(=O)C1C
InChIInChI=1S/C12H19NO4/c1-8-9(2)11(15)13(10(8)14)7-12(16)3-5-17-6-4-12/h8-9,16H,3-7H2,1-2H3
InChIKeyQHURBZGIUPCWLC-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.17
Rot. Bonds2

About 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 113269057) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID113269057
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC2(O)CCOCC2)C(=O)C1C
InChIInChI=1S/C12H19NO4/c1-8-9(2)11(15)13(10(8)14)7-12(16)3-5-17-6-4-12/h8-9,16H,3-7H2,1-2H3
InChIKeyQHURBZGIUPCWLC-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
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-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 113269057) is 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CC2(O)CCOCC2)C(=O)C1C.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is QHURBZGIUPCWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-9(2)11(15)13(10(8)14)7-12(16)3-5-17-6-4-12/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 241.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 113269057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).