1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione

C16H17NO3 — CID 107578046

IUPAC1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCO)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H17NO3/c1-11-7-12(5-4-6-18)9-13(8-11)17-14(19)10-16(2,3)15(17)20/h7-9,18H,6,10H2,1-3H3
InChIKeyAMXMBYXRMCISGQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.63
Rot. Bonds1

About 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 107578046) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID107578046
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCO)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H17NO3/c1-11-7-12(5-4-6-18)9-13(8-11)17-14(19)10-16(2,3)15(17)20/h7-9,18H,6,10H2,1-3H3
InChIKeyAMXMBYXRMCISGQ-UHFFFAOYSA-N
XLogP1.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 107578046) is 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is Cc1cc(C#CCO)cc(N2C(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is AMXMBYXRMCISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-7-12(5-4-6-18)9-13(8-11)17-14(19)10-16(2,3)15(17)20/h7-9,18H,6,10H2,1-3H3.
What are the key properties of 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 107578046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).