2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C33H43FN2O5 — CID 158068269

About 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158068269) has the molecular formula C33H43FN2O5 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158068269
• Molecular Formula: C33H43FN2O5
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.32
• IUPAC Name: 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC4(CC4)CO3)C2)nc2c1CCCC2
• InChI: InChI=1S/C33H43FN2O5/c1-39-30-19-23(35-28-8-3-2-7-26(28)30)6-4-5-17-40-24-12-16-36(20-24)31(32(37)38)27-18-22(34)9-10-25(27)29-11-13-33(14-15-33)21-41-29/h9-10,18-19,24,29,31H,2-8,11-17,20-21H2,1H3,(H,37,38)/t24-,29?,31?/m1/s1
• InChIKey: FLMSIUCAYMRQEP-JNWSQSLBSA-N
• XLogP: 5.98
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158068269) is 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3C3CCC4(CC4)CO3)C2)nc2c1CCCC2.

What is the InChIKey of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is FLMSIUCAYMRQEP-JNWSQSLBSA-N. The full InChI is InChI=1S/C33H43FN2O5/c1-39-30-19-23(35-28-8-3-2-7-26(28)30)6-4-5-17-40-24-12-16-36(20-24)31(32(37)38)27-18-22(34)9-10-25(27)29-11-13-33(14-15-33)21-41-29/h9-10,18-19,24,29,31H,2-8,11-17,20-21H2,1H3,(H,37,38)/t24-,29?,31?/m1/s1.

What are the key properties of 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 566.71 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(5-oxaspiro[2.5]octan-6-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158068269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).