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

C14H14N2O5 — CID 99864993

IUPAC(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCOc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H14N2O5/c1-21-11-5-3-2-4-8(11)16-12(17)9-6-7-10(13(18)19)15(9)14(16)20/h2-5,9-10H,6-7H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyOEFWXUQMPWSCFV-NXEZZACHSA-N
MW290.27 g/mol
LogP1.08
Rot. Bonds3

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

(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (PubChem CID 99864993) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
PubChem CID99864993
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCOc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H14N2O5/c1-21-11-5-3-2-4-8(11)16-12(17)9-6-7-10(13(18)19)15(9)14(16)20/h2-5,9-10H,6-7H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyOEFWXUQMPWSCFV-NXEZZACHSA-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 ≤ 500290.27
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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Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The IUPAC name of (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (CID 99864993) is (5R,7aR)-2-(2-methoxyphenyl)-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-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The canonical SMILES for (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is COc1ccccc1N1C(=O)[C@H]2CC[C@H](C(=O)O)N2C1=O.
What is the InChIKey of (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The InChIKey is OEFWXUQMPWSCFV-NXEZZACHSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-11-5-3-2-4-8(11)16-12(17)9-6-7-10(13(18)19)15(9)14(16)20/h2-5,9-10H,6-7H2,1H3,(H,18,19)/t9-,10-/m1/s1.
What are the key properties of (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid has a molecular weight of 290.27 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 (5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is sourced from PubChem (CID 99864993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).