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

C61H81F2LiN4O9 — CID 158333165

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

lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide (PubChem CID 158333165) has the molecular formula C61H81F2LiN4O9 and a molecular weight of 1059.27 g/mol. Its IUPAC name is lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide
• PubChem CID: 158333165
• Molecular Formula: C61H81F2LiN4O9
• Molecular Weight: 1059.27 g/mol
• Exact Mass: 1058.61
• IUPAC Name: lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide
• SMILES: COC(=O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C31H41FN2O4.C30H39FN2O4.Li.H2O/c1-36-31(35)30(27-19-24(32)12-14-26(27)29-10-4-5-18-38-29)34-16-15-22(20-34)21-37-17-6-8-25-13-11-23-7-2-3-9-28(23)33-25;31-23-11-13-25(28-9-3-4-17-37-28)26(18-23)29(30(34)35)33-15-14-21(19-33)20-36-16-5-7-24-12-10-22-6-1-2-8-27(22)32-24;;/h11-14,19,22,29-30H,2-10,15-18,20-21H2,1H3;10-13,18,21,28-29H,1-9,14-17,19-20H2,(H,34,35);;1H2/q;;+1;/p-1/t22-,29+,30?;21-,28+,29?;;/m11../s1
• InChIKey: GQGHNRWIDWIRRU-ZUNNGPPZSA-M
• XLogP: 7.79
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.27
LogP ≤ 5	7.79
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;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide?

The IUPAC name of lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide (CID 158333165) is lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide.

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

The canonical SMILES for lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide is COC(=O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-].

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

The InChIKey is GQGHNRWIDWIRRU-ZUNNGPPZSA-M. The full InChI is InChI=1S/C31H41FN2O4.C30H39FN2O4.Li.H2O/c1-36-31(35)30(27-19-24(32)12-14-26(27)29-10-4-5-18-38-29)34-16-15-22(20-34)21-37-17-6-8-25-13-11-23-7-2-3-9-28(23)33-25;31-23-11-13-25(28-9-3-4-17-37-28)26(18-23)29(30(34)35)33-15-14-21(19-33)20-36-16-5-7-24-12-10-22-6-1-2-8-27(22)32-24;;/h11-14,19,22,29-30H,2-10,15-18,20-21H2,1H3;10-13,18,21,28-29H,1-9,14-17,19-20H2,(H,34,35);;1H2/q;;+1;/p-1/t22-,29+,30?;21-,28+,29?;;/m11../s1.

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

lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide has a molecular weight of 1059.27 g/mol, XLogP of 7.79, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;hydroxide is sourced from PubChem (CID 158333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).