3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide

C13H22N2O4 — CID 139222523

IUPAC3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
SMILESCC(C)CC1NC(=O)C(C(=O)NC(C)(C)CO)=C1O
InChIInChI=1S/C13H22N2O4/c1-7(2)5-8-10(17)9(11(18)14-8)12(19)15-13(3,4)6-16/h7-8,16-17H,5-6H2,1-4H3,(H,14,18)(H,15,19)
InChIKeyZCBVEIKETCVCLF-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.23
Rot. Bonds5

About 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide

3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide (PubChem CID 139222523) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
PubChem CID139222523
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
SMILESCC(C)CC1NC(=O)C(C(=O)NC(C)(C)CO)=C1O
InChIInChI=1S/C13H22N2O4/c1-7(2)5-8-10(17)9(11(18)14-8)12(19)15-13(3,4)6-16/h7-8,16-17H,5-6H2,1-4H3,(H,14,18)(H,15,19)
InChIKeyZCBVEIKETCVCLF-UHFFFAOYSA-N
XLogP0.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The IUPAC name of 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide (CID 139222523) is 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide.
What is the SMILES notation for 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The canonical SMILES for 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide is CC(C)CC1NC(=O)C(C(=O)NC(C)(C)CO)=C1O.
What is the InChIKey of 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The InChIKey is ZCBVEIKETCVCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7(2)5-8-10(17)9(11(18)14-8)12(19)15-13(3,4)6-16/h7-8,16-17H,5-6H2,1-4H3,(H,14,18)(H,15,19).
What are the key properties of 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 139222523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).