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

C29H35F3N2O4 — CID 157301759

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

2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157301759) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157301759
• Molecular Formula: C29H35F3N2O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1C1CC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H35F3N2O4/c30-20-9-11-23(26-16-29(31,32)18-38-26)24(15-20)27(28(35)36)34-13-12-22(17-34)37-14-4-3-6-21-10-8-19-5-1-2-7-25(19)33-21/h8-11,15,22,26-27H,1-7,12-14,16-18H2,(H,35,36)/t22-,26?,27?/m1/s1
• InChIKey: BBZFXZXEKIWPNG-CFSFKAJLSA-N
• XLogP: 5.44
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.44
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-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157301759) is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1C1CC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is BBZFXZXEKIWPNG-CFSFKAJLSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c30-20-9-11-23(26-16-29(31,32)18-38-26)24(15-20)27(28(35)36)34-13-12-22(17-34)37-14-4-3-6-21-10-8-19-5-1-2-7-25(19)33-21/h8-11,15,22,26-27H,1-7,12-14,16-18H2,(H,35,36)/t22-,26?,27?/m1/s1.

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

2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 532.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157301759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).