1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate

C27H30N2O6 — CID 162405567

About 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 162405567) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 162405567
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1[C@H](c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)28-14-12-20-16-19(10-11-22(20)28)21-13-15-29(23(21)24(30)33-4)25(31)34-17-18-8-6-5-7-9-18/h5-12,14,16,21,23H,13,15,17H2,1-4H3/t21-,23+/m0/s1
• InChIKey: XNOCTSHYTCOSMO-JTHBVZDNSA-N
• XLogP: 5.09
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate (CID 162405567) is 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is XNOCTSHYTCOSMO-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)28-14-12-20-16-19(10-11-22(20)28)21-13-15-29(23(21)24(30)33-4)25(31)34-17-18-8-6-5-7-9-18/h5-12,14,16,21,23H,13,15,17H2,1-4H3/t21-,23+/m0/s1.

What are the key properties of 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate?

1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162405567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).