1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C15H16N4O4 — CID 21476596

IUPAC1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2NC(C(=O)O)C3C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C15H16N4O4/c1-19-13(20)8-9(14(19)21)11(15(22)23)18-10(8)6-2-4-7(5-3-6)12(16)17/h2-5,8-11,18H,1H3,(H3,16,17)(H,22,23)
InChIKeyOEVBFWWSXSBVTL-UHFFFAOYSA-N
MW316.32 g/mol
LogP-0.70
Rot. Bonds3

About 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 21476596) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID21476596
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2NC(C(=O)O)C3C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C15H16N4O4/c1-19-13(20)8-9(14(19)21)11(15(22)23)18-10(8)6-2-4-7(5-3-6)12(16)17/h2-5,8-11,18H,1H3,(H3,16,17)(H,22,23)
InChIKeyOEVBFWWSXSBVTL-UHFFFAOYSA-N
XLogP-0.70
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(3-amino-3-oxopropyl)-6-(4-carbamimidoylphenyl)-2-methyl-1,3-dioxo-4-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylic acid
CID 21476574
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
CID 85095103
4-ethanimidoylbenzenecarboximidamide
CID 148687988
4-aminobenzenecarboximidamide;ethane
CID 142339418
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 21476598
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 10501283
4-[(3aR,4S,8aR,8bS)-2-methyl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-3-fluorobenzenecarboximidamide
CID 102511091
4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid
CID 142672603
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 21476596) is 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is [H]/N=C(\N)c1ccc(C2NC(C(=O)O)C3C(=O)N(C)C(=O)C23)cc1.
What is the InChIKey of 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OEVBFWWSXSBVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-19-13(20)8-9(14(19)21)11(15(22)23)18-10(8)6-2-4-7(5-3-6)12(16)17/h2-5,8-11,18H,1H3,(H3,16,17)(H,22,23).
What are the key properties of 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of -0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 21476596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).