1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate

C20H33NO6 — CID 58289547

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 58289547) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 58289547
• Molecular Formula: C20H33NO6
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.23
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)/C(=C/C[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C20H33NO6/c1-12(2)14(17(22)25-7)9-10-15-13(3)11-16(18(23)26-8)21(15)19(24)27-20(4,5)6/h9,12-13,15-16H,10-11H2,1-8H3/b14-9+/t13-,15-,16+/m1/s1
• InChIKey: DBVOWBDTQOHOHS-NHGHTOHCSA-N
• XLogP: 3.32
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate (CID 58289547) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate is COC(=O)/C(=C/C[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate?

The InChIKey is DBVOWBDTQOHOHS-NHGHTOHCSA-N. The full InChI is InChI=1S/C20H33NO6/c1-12(2)14(17(22)25-7)9-10-15-13(3)11-16(18(23)26-8)21(15)19(24)27-20(4,5)6/h9,12-13,15-16H,10-11H2,1-8H3/b14-9+/t13-,15-,16+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.32, 5 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,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).