2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid

C25H27NO4 — CID 141007166

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 141007166) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid
• PubChem CID: 141007166
• Molecular Formula: C25H27NO4
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(CC1C=CCN1C(=O)O)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27NO4/c1-25(2,3)30-23(27)21(17-20-15-10-16-26(20)24(28)29)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-15,20H,16-17H2,1-3H3,(H,28,29)
• InChIKey: MYEIZSPEIALQTE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid (CID 141007166) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)OC(=O)C(CC1C=CCN1C(=O)O)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid?

The InChIKey is MYEIZSPEIALQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2,3)30-23(27)21(17-20-15-10-16-26(20)24(28)29)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-15,20H,16-17H2,1-3H3,(H,28,29).

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid?

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3-diphenylprop-2-enyl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 141007166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).