(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

C14H14N2O5 — CID 99864999

IUPAC(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCOc1ccc(N2C(=O)[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-9-4-2-8(3-5-9)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyYOIMNLXSZIOIAT-MNOVXSKESA-N
MW290.28 g/mol
LogP1.08
Rot. Bonds3

About (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (PubChem CID 99864999) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
PubChem CID99864999
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCOc1ccc(N2C(=O)[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-9-4-2-8(3-5-9)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11+/m1/s1
InChIKeyYOIMNLXSZIOIAT-MNOVXSKESA-N
XLogP1.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 13228062
(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864993
(3S,7aR)-6-(4-methoxyphenyl)-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7732332
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
(7aR)-3-(4-fluorophenyl)-6-(4-methoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 5299944
4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylic acid
CID 21148227
1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
CID 4966438
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The IUPAC name of (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (CID 99864999) is (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.
What is the SMILES notation for (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The canonical SMILES for (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is COc1ccc(N2C(=O)[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc1.
What is the InChIKey of (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The InChIKey is YOIMNLXSZIOIAT-MNOVXSKESA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-9-4-2-8(3-5-9)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is sourced from PubChem (CID 99864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).