1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate

C₁₉H₂₅NO₆ — CID 138971510

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 138971510) has the molecular formula C₁₉H₂₅NO₆ and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 138971510
• Molecular Formula: C₁₉H₂₅NO₆
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.17
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)c1ccc([C@@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-11-14(10-15(20)17(22)25-5)12-6-8-13(9-7-12)16(21)24-4/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m1/s1
• InChIKey: OTNHKQWUUMCIFW-CABCVRRESA-N
• XLogP: 2.74
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate (CID 138971510) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)c1ccc([C@@H]2C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is OTNHKQWUUMCIFW-CABCVRRESA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-11-14(10-15(20)17(22)25-5)12-6-8-13(9-7-12)16(21)24-4/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138971510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138971510 — identifiers, structure, computed properties (public domain)

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