Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate

C₂₂H₃₁NO₇ — CID 58773506

About Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate

Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate (PubChem CID 58773506) has the molecular formula C₂₂H₃₁NO₇ and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
• PubChem CID: 58773506
• Molecular Formula: C₂₂H₃₁NO₇
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.21
• IUPAC Name: tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31NO7/c1-5-28-21(26)29-14-17-16(11-12-27-13-15-9-7-6-8-10-15)19(24)23-18(17)20(25)30-22(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,24)/t16-,17-,18-/m1/s1
• InChIKey: POCFDDUGUQTGTM-KZNAEPCWSA-N
• XLogP: 2.84
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?

The IUPAC name of Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate (CID 58773506) is tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?

The canonical SMILES for Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate is CCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?

The InChIKey is POCFDDUGUQTGTM-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H31NO7/c1-5-28-21(26)29-14-17-16(11-12-27-13-15-9-7-6-8-10-15)19(24)23-18(17)20(25)30-22(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,24)/t16-,17-,18-/m1/s1.

What are the key properties of Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?

Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58773506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58773506 — identifiers, structure, computed properties (public domain)

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