dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate

C27H31NO7 — CID 162488319

About dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 162488319) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 162488319
• Molecular Formula: C27H31NO7
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.21
• IUPAC Name: dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)/C=C/O[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C27H31NO7/c1-27(2,3)35-24(29)14-15-32-22-16-23(25(30)33-18-20-10-6-4-7-11-20)28(17-22)26(31)34-19-21-12-8-5-9-13-21/h4-15,22-23H,16-19H2,1-3H3/b15-14+/t22-,23-/m0/s1
• InChIKey: AZSBHNYIENXUBR-PNVKXUSSSA-N
• XLogP: 4.38
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate (CID 162488319) is dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)/C=C/O[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is AZSBHNYIENXUBR-PNVKXUSSSA-N. The full InChI is InChI=1S/C27H31NO7/c1-27(2,3)35-24(29)14-15-32-22-16-23(25(30)33-18-20-10-6-4-7-11-20)28(17-22)26(31)34-19-21-12-8-5-9-13-21/h4-15,22-23H,16-19H2,1-3H3/b15-14+/t22-,23-/m0/s1.

What are the key properties of dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate?

dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162488319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).