4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid

C17H18N4O4 — CID 142672603

IUPAC4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)NC(=O)C3C3(C(=O)O)CCCN23)cc1
InChIInChI=1S/C17H18N4O4/c18-13(19)9-4-2-8(3-5-9)12-10-11(15(23)20-14(10)22)17(16(24)25)6-1-7-21(12)17/h2-5,10-12H,1,6-7H2,(H3,18,19)(H,24,25)(H,20,22,23)
InChIKeyKKHBPQIWOIGPCK-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.17
Rot. Bonds3

About 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid

4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid (PubChem CID 142672603) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid
PubChem CID142672603
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)NC(=O)C3C3(C(=O)O)CCCN23)cc1
InChIInChI=1S/C17H18N4O4/c18-13(19)9-4-2-8(3-5-9)12-10-11(15(23)20-14(10)22)17(16(24)25)6-1-7-21(12)17/h2-5,10-12H,1,6-7H2,(H3,18,19)(H,24,25)(H,20,22,23)
InChIKeyKKHBPQIWOIGPCK-UHFFFAOYSA-N
XLogP-0.17
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.17
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

acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
4-[(3aR,4S,8aR,8bS)-2-benzhydryl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 102246034
4-[(3aS,4R,9aS,9bR)-2-benzyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizin-4-yl]benzenecarboximidamide
CID 101055143
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
4-[(3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide;hydrochloride
CID 122194800
1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 21476596
2-(3-amino-3-oxopropyl)-1-(4-carbamimidoylphenyl)-4,6-dioxo-5-phenyl-3-propan-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 21476565
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
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
1-cyclopropyl-3,3-dimethyl-2-oxoindole-6-carboximidamide
CID 118525930
4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
CID 59617177
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid?
The IUPAC name of 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid (CID 142672603) is 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid.
What is the SMILES notation for 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid?
The canonical SMILES for 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid is [H]/N=C(\N)c1ccc(C2C3C(=O)NC(=O)C3C3(C(=O)O)CCCN23)cc1.
What is the InChIKey of 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid?
The InChIKey is KKHBPQIWOIGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c18-13(19)9-4-2-8(3-5-9)12-10-11(15(23)20-14(10)22)17(16(24)25)6-1-7-21(12)17/h2-5,10-12H,1,6-7H2,(H3,18,19)(H,24,25)(H,20,22,23).
What are the key properties of 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid?
4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid is sourced from PubChem (CID 142672603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).