1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

C19H29NO6 — CID 11337595

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 11337595) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
• PubChem CID: 11337595
• Molecular Formula: C19H29NO6
• Molecular Weight: 367.44 g/mol
• Exact Mass: 367.20
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
• SMILES: CCOC(=O)/C(=C\C(C)C)[C@H]1C=C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29NO6/c1-8-25-16(21)13(11-12(2)3)14-9-10-15(17(22)24-7)20(14)18(23)26-19(4,5)6/h9-12,14-15H,8H2,1-7H3/b13-11-/t14-,15+/m1/s1
• InChIKey: TVAAOLDWKWWUPQ-ZDZFUCEFSA-N
• XLogP: 2.85
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.44
LogP ≤ 5	2.85
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': 'isolated_alkene', '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,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (CID 11337595) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is CCOC(=O)/C(=C\C(C)C)[C@H]1C=C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

The InChIKey is TVAAOLDWKWWUPQ-ZDZFUCEFSA-N. The full InChI is InChI=1S/C19H29NO6/c1-8-25-16(21)13(11-12(2)3)14-9-10-15(17(22)24-7)20(14)18(23)26-19(4,5)6/h9-12,14-15H,8H2,1-7H3/b13-11-/t14-,15+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 367.44 g/mol, XLogP of 2.85, 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,5R)-5-[(Z)-1-ethoxy-4-methyl-1-oxopent-2-en-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).