1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione

C16H17NO3 — CID 79181722

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2cccc(C#CCO)c2)C(=O)C1C
InChIInChI=1S/C16H17NO3/c1-11-12(2)16(20)17(15(11)19)10-14-6-3-5-13(9-14)7-4-8-18/h3,5-6,9,11-12,18H,8,10H2,1-2H3
InChIKeyJSBDHKCWNNLBCL-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.17
Rot. Bonds2

About 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79181722) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79181722
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2cccc(C#CCO)c2)C(=O)C1C
InChIInChI=1S/C16H17NO3/c1-11-12(2)16(20)17(15(11)19)10-14-6-3-5-13(9-14)7-4-8-18/h3,5-6,9,11-12,18H,8,10H2,1-2H3
InChIKeyJSBDHKCWNNLBCL-UHFFFAOYSA-N
XLogP1.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.17
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)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79181722) is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(Cc2cccc(C#CCO)c2)C(=O)C1C.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is JSBDHKCWNNLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-12(2)16(20)17(15(11)19)10-14-6-3-5-13(9-14)7-4-8-18/h3,5-6,9,11-12,18H,8,10H2,1-2H3.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 1.17, 2 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)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79181722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).