1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione

C10H15NO4 — CID 155027006

IUPAC1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N([C@@H](C(C)C)C(O)O)C1=O
InChIInChI=1S/C10H15NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8,10,14-15H,1-3H3/t8-/m0/s1
InChIKeyQNTFTVYSEWVTIL-QMMMGPOBSA-N
MW213.23 g/mol
LogP-0.36
Rot. Bonds3

About 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione

1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione (PubChem CID 155027006) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione
PubChem CID155027006
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N([C@@H](C(C)C)C(O)O)C1=O
InChIInChI=1S/C10H15NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8,10,14-15H,1-3H3/t8-/m0/s1
InChIKeyQNTFTVYSEWVTIL-QMMMGPOBSA-N
XLogP-0.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione (CID 155027006) is 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N([C@@H](C(C)C)C(O)O)C1=O.
What is the InChIKey of 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione?
The InChIKey is QNTFTVYSEWVTIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8,10,14-15H,1-3H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione?
1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione has a molecular weight of 213.23 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 155027006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).