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

C29H37FN2O4 — CID 157357789

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

2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157357789) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157357789
• Molecular Formula: C29H37FN2O4
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H37FN2O4/c30-21-11-13-24(27-9-5-17-36-27)25(18-21)28(29(33)34)32-15-14-23(19-32)35-16-4-3-7-22-12-10-20-6-1-2-8-26(20)31-22/h10-13,18,23,27-28H,1-9,14-17,19H2,(H,33,34)/t23-,27?,28?/m1/s1
• InChIKey: BIHGGLWFORGRQC-YHHYGRTJSA-N
• XLogP: 5.19
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157357789) is 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is BIHGGLWFORGRQC-YHHYGRTJSA-N. The full InChI is InChI=1S/C29H37FN2O4/c30-21-11-13-24(27-9-5-17-36-27)25(18-21)28(29(33)34)32-15-14-23(19-32)35-16-4-3-7-22-12-10-20-6-1-2-8-26(20)31-22/h10-13,18,23,27-28H,1-9,14-17,19H2,(H,33,34)/t23-,27?,28?/m1/s1.

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

2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 496.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157357789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).