trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide

C26H35IN2O3 — CID 87521326

About trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide

trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide (PubChem CID 87521326) has the molecular formula C26H35IN2O3 and a molecular weight of 550.48 g/mol. Its IUPAC name is trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
• PubChem CID: 87521326
• Molecular Formula: C26H35IN2O3
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.17
• IUPAC Name: trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
• SMILES: CC(C)(C)OC(=O)N1C(=O)[C@H](C[N+](C)(C)C)CC1Cc1ccc(-c2ccccc2)cc1.[I-]
• InChI: InChI=1S/C26H35N2O3.HI/c1-26(2,3)31-25(30)27-23(17-22(24(27)29)18-28(4,5)6)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20;/h7-15,22-23H,16-18H2,1-6H3;1H/q+1;/p-1/t22-,23?;/m0./s1
• InChIKey: ASNDHGJAPIMZTG-OSMMWLIYSA-M
• XLogP: 1.76
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?

The IUPAC name of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide (CID 87521326) is trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide.

What is the SMILES notation for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?

The canonical SMILES for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide is CC(C)(C)OC(=O)N1C(=O)[C@H](C[N+](C)(C)C)CC1Cc1ccc(-c2ccccc2)cc1.[I-].

What is the InChIKey of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?

The InChIKey is ASNDHGJAPIMZTG-OSMMWLIYSA-M. The full InChI is InChI=1S/C26H35N2O3.HI/c1-26(2,3)31-25(30)27-23(17-22(24(27)29)18-28(4,5)6)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20;/h7-15,22-23H,16-18H2,1-6H3;1H/q+1;/p-1/t22-,23?;/m0./s1.

What are the key properties of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?

trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide has a molecular weight of 550.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide is sourced from PubChem (CID 87521326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).