[(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C31H42NO4+ — CID 69478560

About [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 69478560) has the molecular formula C31H42NO4+ and a molecular weight of 492.68 g/mol. Its IUPAC name is [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 69478560
• Molecular Formula: C31H42NO4+
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.31
• IUPAC Name: [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: C[N+]1(CCCOc2ccc3c(c2)CCCC3)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
• InChI: InChI=1S/C31H42NO4/c1-32(19-9-21-35-28-17-16-24-10-5-6-11-25(24)22-28)20-18-29(23-32)36-30(33)31(34,27-14-7-8-15-27)26-12-3-2-4-13-26/h2-4,12-13,16-17,22,27,29,34H,5-11,14-15,18-21,23H2,1H3/q+1/t29-,31+,32?/m1/s1
• InChIKey: YLGCBNRRWMQFHU-HKNZYLRQSA-N
• XLogP: 5.17
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	5.17
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 [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 69478560) is [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCOc2ccc3c(c2)CCCC3)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.

What is the InChIKey of [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The InChIKey is YLGCBNRRWMQFHU-HKNZYLRQSA-N. The full InChI is InChI=1S/C31H42NO4/c1-32(19-9-21-35-28-17-16-24-10-5-6-11-25(24)22-28)20-18-29(23-32)36-30(33)31(34,27-14-7-8-15-27)26-12-3-2-4-13-26/h2-4,12-13,16-17,22,27,29,34H,5-11,14-15,18-21,23H2,1H3/q+1/t29-,31+,32?/m1/s1.

What are the key properties of [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

[(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 492.68 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69478560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).