[(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride

C47H59ClF2N6O11 — CID 159990581

About [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride

[(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride (PubChem CID 159990581) has the molecular formula C47H59ClF2N6O11 and a molecular weight of 957.47 g/mol. Its IUPAC name is [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride.

Molecular Properties

• Compound Name: [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride
• PubChem CID: 159990581
• Molecular Formula: C47H59ClF2N6O11
• Molecular Weight: 957.47 g/mol
• Exact Mass: 956.39
• IUPAC Name: [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(C)=O)C(=O)OCC.Fc1cccc2c1C[NH2+]C2.[Cl-]
• InChI: InChI=1S/C24H28FN3O6.C15H22N2O5.C8H8FN.ClH/c1-4-16-10-24(16,22(31)33-5-2)26-21(30)20-9-17(12-28(20)14(3)29)34-23(32)27-11-15-7-6-8-19(25)18(15)13-27;1-4-10-7-15(10,14(21)22-5-2)16-13(20)12-6-11(19)8-17(12)9(3)18;9-8-3-1-2-6-4-10-5-7(6)8;/h4,6-8,16-17,20H,1,5,9-13H2,2-3H3,(H,26,30);4,10-12,19H,1,5-8H2,2-3H3,(H,16,20);1-3,10H,4-5H2;1H/t16-,17-,20+,24-;10-,11-,12+,15-;;/m11../s1
• InChIKey: VJJBHCHNKSQLTA-HQECODBDSA-N
• XLogP: -1.11
• TPSA: 217.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.47
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride?

The IUPAC name of [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride (CID 159990581) is [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride.

What is the SMILES notation for [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride?

The canonical SMILES for [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(C)=O)C(=O)OCC.Fc1cccc2c1C[NH2+]C2.[Cl-].

What is the InChIKey of [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride?

The InChIKey is VJJBHCHNKSQLTA-HQECODBDSA-N. The full InChI is InChI=1S/C24H28FN3O6.C15H22N2O5.C8H8FN.ClH/c1-4-16-10-24(16,22(31)33-5-2)26-21(30)20-9-17(12-28(20)14(3)29)34-23(32)27-11-15-7-6-8-19(25)18(15)13-27;1-4-10-7-15(10,14(21)22-5-2)16-13(20)12-6-11(19)8-17(12)9(3)18;9-8-3-1-2-6-4-10-5-7(6)8;/h4,6-8,16-17,20H,1,5,9-13H2,2-3H3,(H,26,30);4,10-12,19H,1,5-8H2,2-3H3,(H,16,20);1-3,10H,4-5H2;1H/t16-,17-,20+,24-;10-,11-,12+,15-;;/m11../s1.

What are the key properties of [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride?

[(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride has a molecular weight of 957.47 g/mol, XLogP of -1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride is sourced from PubChem (CID 159990581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).