1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione

C13H13NO3 — CID 107863751

IUPAC1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N([C@@H](CO)c2ccccc2)C1=O
InChIInChI=1S/C13H13NO3/c1-9-7-12(16)14(13(9)17)11(8-15)10-5-3-2-4-6-10/h2-7,11,15H,8H2,1H3/t11-/m0/s1
InChIKeyXNVRJRBQXXGWAA-NSHDSACASA-N
MW231.25 g/mol
LogP1.04
Rot. Bonds3

About 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione

1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione (PubChem CID 107863751) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione
PubChem CID107863751
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N([C@@H](CO)c2ccccc2)C1=O
InChIInChI=1S/C13H13NO3/c1-9-7-12(16)14(13(9)17)11(8-15)10-5-3-2-4-6-10/h2-7,11,15H,8H2,1H3/t11-/m0/s1
InChIKeyXNVRJRBQXXGWAA-NSHDSACASA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2,5-dioxopyrrol-1-yl)-2-phenylacetonitrile
CID 54904806
1-(2-hydroxy-2-phenylethyl)-3-methylpyrrole-2,5-dione
CID 61207152
1-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2,5-dione
CID 71354940
3-[(1S)-2-hydroxy-1-phenylethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107863631
1-[(1R)-2-hydroxy-1-phenylethyl]piperidine-2,6-dione
CID 107863789
1-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpiperidine-2,6-dione
CID 95027251
1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
CID 83188112
1-(2-hydroxy-1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 70627664
8-[(1R)-2-hydroxy-1-phenylethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 107863747
3-methyl-1-[1-(4-methylphenyl)ethyl]pyrrole-2,5-dione
CID 60976995
ethyl 1-[(1S)-2-hydroxy-1-phenylethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 101250288
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione (CID 107863751) is 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N([C@@H](CO)c2ccccc2)C1=O.
What is the InChIKey of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is XNVRJRBQXXGWAA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-7-12(16)14(13(9)17)11(8-15)10-5-3-2-4-6-10/h2-7,11,15H,8H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione?
1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 231.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-hydroxy-1-phenylethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 107863751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).