(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

C14H14N2O4 — CID 99864981

IUPAC(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H14N2O4/c1-8-4-2-3-5-9(8)16-12(17)10-6-7-11(13(18)19)15(10)14(16)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyQAKKPDGLVODEEY-GHMZBOCLSA-N
MW274.28 g/mol
LogP1.38
Rot. Bonds2

About (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (PubChem CID 99864981) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
PubChem CID99864981
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H14N2O4/c1-8-4-2-3-5-9(8)16-12(17)10-6-7-11(13(18)19)15(10)14(16)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11-/m1/s1
InChIKeyQAKKPDGLVODEEY-GHMZBOCLSA-N
XLogP1.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864993
1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 13228057
2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 13228062
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
2-(2-methylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4897900
(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(8R,8aS)-8-hydroxy-2-(2-methylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100639472
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
3-(2-methylphenyl)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009778
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222
1,5-dimethyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 115024025

Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The IUPAC name of (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (CID 99864981) is (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.
What is the SMILES notation for (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The canonical SMILES for (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is Cc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O.
What is the InChIKey of (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The InChIKey is QAKKPDGLVODEEY-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-4-2-3-5-9(8)16-12(17)10-6-7-11(13(18)19)15(10)14(16)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is sourced from PubChem (CID 99864981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).