(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid

C26H31NO5 — CID 54518361

About (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid

(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 54518361) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54518361
• Molecular Formula: C26H31NO5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.22
• IUPAC Name: (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCCC=C(C)C)cc1
• InChI: InChI=1S/C26H31NO5/c1-17(2)6-4-5-13-27-15-21(19-9-12-22-23(14-19)32-16-31-22)24(26(28)29)25(27)18-7-10-20(30-3)11-8-18/h6-12,14,21,24-25H,4-5,13,15-16H2,1-3H3,(H,28,29)/t21?,24-,25+/m0/s1
• InChIKey: YNZNUOHHEDZDAI-DYCCLRLQSA-N
• XLogP: 5.01
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid (CID 54518361) is (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCCC=C(C)C)cc1.

What is the InChIKey of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid?

The InChIKey is YNZNUOHHEDZDAI-DYCCLRLQSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(2)6-4-5-13-27-15-21(19-9-12-22-23(14-19)32-16-31-22)24(26(28)29)25(27)18-7-10-20(30-3)11-8-18/h6-12,14,21,24-25H,4-5,13,15-16H2,1-3H3,(H,28,29)/t21?,24-,25+/m0/s1.

What are the key properties of (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid?

(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54518361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).