diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate

C33H37NO6 — CID 11584728

About diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate

diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate (PubChem CID 11584728) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate
• PubChem CID: 11584728
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(C)=O
• InChI: InChI=1S/C33H37NO6/c1-4-38-31(36)30(32(37)39-5-2)29-22-21-28(34(29)24(3)35)23-40-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-30H,4-5,21-23H2,1-3H3/t28-,29-/m0/s1
• InChIKey: IPZVEMZRISUCDR-VMPREFPWSA-N
• XLogP: 5.12
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate?

The IUPAC name of diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate (CID 11584728) is diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate.

What is the SMILES notation for diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate?

The canonical SMILES for diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(C)=O.

What is the InChIKey of diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate?

The InChIKey is IPZVEMZRISUCDR-VMPREFPWSA-N. The full InChI is InChI=1S/C33H37NO6/c1-4-38-31(36)30(32(37)39-5-2)29-22-21-28(34(29)24(3)35)23-40-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-30H,4-5,21-23H2,1-3H3/t28-,29-/m0/s1.

What are the key properties of diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate?

diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate has a molecular weight of 543.66 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2S,5S)-1-acetyl-5-(trityloxymethyl)pyrrolidin-2-yl]propanedioate is sourced from PubChem (CID 11584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).