N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide

C13H22N2O3 — CID 139222516

IUPACN-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
SMILESCC(C)CC1NC(=O)C(C(=O)NC(C)(C)C)=C1O
InChIInChI=1S/C13H22N2O3/c1-7(2)6-8-10(16)9(11(17)14-8)12(18)15-13(3,4)5/h7-8,16H,6H2,1-5H3,(H,14,17)(H,15,18)
InChIKeyXQFAADYVMSWBRY-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.26
Rot. Bonds3

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

N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide (PubChem CID 139222516) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
PubChem CID139222516
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide
SMILESCC(C)CC1NC(=O)C(C(=O)NC(C)(C)C)=C1O
InChIInChI=1S/C13H22N2O3/c1-7(2)6-8-10(16)9(11(17)14-8)12(18)15-13(3,4)5/h7-8,16H,6H2,1-5H3,(H,14,17)(H,15,18)
InChIKeyXQFAADYVMSWBRY-UHFFFAOYSA-N
XLogP1.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The IUPAC name of N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide (CID 139222516) is N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide is CC(C)CC1NC(=O)C(C(=O)NC(C)(C)C)=C1O.
What is the InChIKey of N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
The InChIKey is XQFAADYVMSWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7(2)6-8-10(16)9(11(17)14-8)12(18)15-13(3,4)5/h7-8,16H,6H2,1-5H3,(H,14,17)(H,15,18).
What are the key properties of N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide?
N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-hydroxy-2-(2-methylpropyl)-5-oxo-1,2-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 139222516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).