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

C17H19FN4O2 — CID 102511091

IUPAC4-[(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
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]3CCCN32)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-21-16(23)12-11-3-2-6-22(11)14(13(12)17(21)24)9-5-4-8(15(19)20)7-10(9)18/h4-5,7,11-14H,2-3,6H2,1H3,(H3,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyAUERFAMHTVYHFJ-AAVRWANBSA-N
MW330.36 g/mol
LogP0.86
Rot. Bonds2

About 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

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 (PubChem CID 102511091) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID102511091
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name4-[(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
SMILES[H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]3CCCN32)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-21-16(23)12-11-3-2-6-22(11)14(13(12)17(21)24)9-5-4-8(15(19)20)7-10(9)18/h4-5,7,11-14H,2-3,6H2,1H3,(H3,19,20)/t11-,12-,13-,14-/m1/s1
InChIKeyAUERFAMHTVYHFJ-AAVRWANBSA-N
XLogP0.86
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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
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
3-fluoro-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 62547662
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarboximidamide
CID 62887717
4-[(1S,3aR,4S,8bS)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 101256536
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
4-(cyclopentylamino)-3-fluorobenzenecarboximidamide;hydrochloride
CID 82253246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H]3CCCN32)c(F)c1.
What is the InChIKey of 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?
The InChIKey is AUERFAMHTVYHFJ-AAVRWANBSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-21-16(23)12-11-3-2-6-22(11)14(13(12)17(21)24)9-5-4-8(15(19)20)7-10(9)18/h4-5,7,11-14H,2-3,6H2,1H3,(H3,19,20)/t11-,12-,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 330.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102511091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).