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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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).