1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione

C16H21NO3 — CID 79040413

IUPAC1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C)cc(C(O)CN2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H21NO3/c1-10-5-11(2)7-12(6-10)13(18)9-17-14(19)8-16(3,4)15(17)20/h5-7,13,18H,8-9H2,1-4H3
InChIKeySPVUEDPESRUKQX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.12
Rot. Bonds3

About 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 79040413) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID79040413
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C)cc(C(O)CN2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H21NO3/c1-10-5-11(2)7-12(6-10)13(18)9-17-14(19)8-16(3,4)15(17)20/h5-7,13,18H,8-9H2,1-4H3
InChIKeySPVUEDPESRUKQX-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 79040413) is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione is Cc1cc(C)cc(C(O)CN2C(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is SPVUEDPESRUKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-11(2)7-12(6-10)13(18)9-17-14(19)8-16(3,4)15(17)20/h5-7,13,18H,8-9H2,1-4H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 275.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79040413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).