4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide

C28H44N2O5 — CID 173153676

About 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide

4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide (PubChem CID 173153676) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
• PubChem CID: 173153676
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
• SMILES: CC=C(C)CCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C.CCCCN(C=O)CCCC
• InChI: InChI=1S/C19H25NO4.C9H19NO/c1-4-12(2)5-7-15-18(19(21)22)14(10-20(15)3)13-6-8-16-17(9-13)24-11-23-16;1-3-5-7-10(9-11)8-6-4-2/h4,6,8-9,14-15,18H,5,7,10-11H2,1-3H3,(H,21,22);9H,3-8H2,1-2H3
• InChIKey: DAIJNHIRSFZUPH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide (CID 173153676) is 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide is CC=C(C)CCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C.CCCCN(C=O)CCCC.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?

The InChIKey is DAIJNHIRSFZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.C9H19NO/c1-4-12(2)5-7-15-18(19(21)22)14(10-20(15)3)13-6-8-16-17(9-13)24-11-23-16;1-3-5-7-10(9-11)8-6-4-2/h4,6,8-9,14-15,18H,5,7,10-11H2,1-3H3,(H,21,22);9H,3-8H2,1-2H3.

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide?

4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide has a molecular weight of 488.67 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide is sourced from PubChem (CID 173153676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).