1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione

C13H15N3O4 — CID 7998899

IUPAC1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O
InChIInChI=1S/C13H15N3O4/c1-8(2)6-15-11(18)12(19)16(13(15)20)7-10(17)9-4-3-5-14-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyCAJSPIGGHMSQAW-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.64
Rot. Bonds5

About 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione

1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione (PubChem CID 7998899) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
PubChem CID7998899
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O
InChIInChI=1S/C13H15N3O4/c1-8(2)6-15-11(18)12(19)16(13(15)20)7-10(17)9-4-3-5-14-9/h3-5,8,14H,6-7H2,1-2H3
InChIKeyCAJSPIGGHMSQAW-UHFFFAOYSA-N
XLogP0.64
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propargyl-1H-pyrrole-2-carboxamide
CID 16110305
Spongiacidin C
CID 10634145
N-methyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 11008237
(R)-N-(alpha-Cyclohexylethyl)-1H-pyrrole-2-carboxamide
CID 16110298
N-[(1R)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110299
(S)-N-(alpha-Cyclohexylethyl)-1H-pyrrole-2-carboxamide
CID 16110303
N-[(1S)-1-cyclohexylethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 16110304
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(1H-pyrrol-2-ylformamido)butanamide
CID 25093407
1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 7359729
1H-Pyrrole-2-carboxylic acid cyclohexylmethyl-amide
CID 11127444
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1H-pyrrol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11180930
8-methyl-3-[2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4876371

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione (CID 7998899) is 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione is CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O.
What is the InChIKey of 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The InChIKey is CAJSPIGGHMSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(2)6-15-11(18)12(19)16(13(15)20)7-10(17)9-4-3-5-14-9/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione has a molecular weight of 277.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7998899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).