lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide

C61H83LiN4O9 — CID 162101060

About lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide

lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide (PubChem CID 162101060) has the molecular formula C61H83LiN4O9 and a molecular weight of 1023.29 g/mol. Its IUPAC name is lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide
• PubChem CID: 162101060
• Molecular Formula: C61H83LiN4O9
• Molecular Weight: 1023.29 g/mol
• Exact Mass: 1022.63
• IUPAC Name: lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide
• SMILES: COC(=O)C(c1ccccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1ccccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C31H42N2O4.C30H40N2O4.Li.H2O/c1-35-31(34)30(28-11-4-3-10-27(28)23-16-20-36-21-17-23)33-18-15-26(22-33)37-19-7-6-9-25-14-13-24-8-2-5-12-29(24)32-25;33-30(34)29(27-10-3-2-9-26(27)22-15-19-35-20-16-22)32-17-14-25(21-32)36-18-6-5-8-24-13-12-23-7-1-4-11-28(23)31-24;;/h3-4,10-11,13-14,23,26,30H,2,5-9,12,15-22H2,1H3;2-3,9-10,12-13,22,25,29H,1,4-8,11,14-21H2,(H,33,34);;1H2/q;;+1;/p-1/t26-,30?;25-,29?;;/m11../s1
• InChIKey: ZEWSFUJMQXHSJM-PNHVRSINSA-M
• XLogP: 7.10
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.29
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The IUPAC name of lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide (CID 162101060) is lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide.

What is the SMILES notation for lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The canonical SMILES for lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide is COC(=O)C(c1ccccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1ccccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-].

What is the InChIKey of lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

The InChIKey is ZEWSFUJMQXHSJM-PNHVRSINSA-M. The full InChI is InChI=1S/C31H42N2O4.C30H40N2O4.Li.H2O/c1-35-31(34)30(28-11-4-3-10-27(28)23-16-20-36-21-17-23)33-18-15-26(22-33)37-19-7-6-9-25-14-13-24-8-2-5-12-29(24)32-25;33-30(34)29(27-10-3-2-9-26(27)22-15-19-35-20-16-22)32-17-14-25(21-32)36-18-6-5-8-24-13-12-23-7-1-4-11-28(23)31-24;;/h3-4,10-11,13-14,23,26,30H,2,5-9,12,15-22H2,1H3;2-3,9-10,12-13,22,25,29H,1,4-8,11,14-21H2,(H,33,34);;1H2/q;;+1;/p-1/t26-,30?;25-,29?;;/m11../s1.

What are the key properties of lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide?

lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide has a molecular weight of 1023.29 g/mol, XLogP of 7.10, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methyl 2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 162101060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).