[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C33H40NO4+ — CID 69478317

About [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 69478317) has the molecular formula C33H40NO4+ and a molecular weight of 514.69 g/mol. Its IUPAC name is [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 69478317
• Molecular Formula: C33H40NO4+
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.30
• IUPAC Name: [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: C[N+]1(CCCOc2ccc(-c3ccccc3)cc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
• InChI: InChI=1S/C33H40NO4/c1-34(22-10-24-37-30-19-17-27(18-20-30)26-11-4-2-5-12-26)23-21-31(25-34)38-32(35)33(36,29-15-8-9-16-29)28-13-6-3-7-14-28/h2-7,11-14,17-20,29,31,36H,8-10,15-16,21-25H2,1H3/q+1/t31?,33-,34?/m0/s1
• InChIKey: VKJXLQVKQHKGHT-VOTNUIJPSA-N
• XLogP: 5.96
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 69478317) is [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCOc2ccc(-c3ccccc3)cc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.

What is the InChIKey of [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The InChIKey is VKJXLQVKQHKGHT-VOTNUIJPSA-N. The full InChI is InChI=1S/C33H40NO4/c1-34(22-10-24-37-30-19-17-27(18-20-30)26-11-4-2-5-12-26)23-21-31(25-34)38-32(35)33(36,29-15-8-9-16-29)28-13-6-3-7-14-28/h2-7,11-14,17-20,29,31,36H,8-10,15-16,21-25H2,1H3/q+1/t31?,33-,34?/m0/s1.

What are the key properties of [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 514.69 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69478317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).