benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C96H108N8O18 — CID 157139734

About benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 157139734) has the molecular formula C96H108N8O18 and a molecular weight of 1661.96 g/mol. Its IUPAC name is benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 157139734
• Molecular Formula: C96H108N8O18
• Molecular Weight: 1661.96 g/mol
• Exact Mass: 1660.78
• IUPAC Name: benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@@H](C[C@@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/2C25H28N2O5.2C23H26N2O4/c2*1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19;2*1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2*3-11,20-22H,12-16H2,1-2H3;2*2-10,18-20,24H,11-15H2,1H3/t20-,21+,22-;20-,21-,22+;18-,19+,20-;18-,19-,20+/m0101/s1
• InChIKey: AKAZXQYHTKSPDI-VSXGBPIKSA-N
• XLogP: 15.60
• TPSA: 288.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.96
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 157139734) is benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](C[C@@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is AKAZXQYHTKSPDI-VSXGBPIKSA-N. The full InChI is InChI=1S/2C25H28N2O5.2C23H26N2O4/c2*1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19;2*1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2*3-11,20-22H,12-16H2,1-2H3;2*2-10,18-20,24H,11-15H2,1H3/t20-,21+,22-;20-,21-,22+;18-,19+,20-;18-,19-,20+/m0101/s1.

What are the key properties of benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1661.96 g/mol, XLogP of 15.60, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3S)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3R)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157139734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).