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

C30H38F2N2O4 — CID 161063465

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

2-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161063465) has the molecular formula C30H38F2N2O4 and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[2-(5,5-difluorooxan-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-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 161063465
• Molecular Formula: C30H38F2N2O4
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[2-(5,5-difluorooxan-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(c1ccccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H38F2N2O4/c31-30(32)16-14-27(38-20-30)24-9-2-3-10-25(24)28(29(35)36)34-17-15-23(19-34)37-18-6-5-8-22-13-12-21-7-1-4-11-26(21)33-22/h2-3,9-10,12-13,23,27-28H,1,4-8,11,14-20H2,(H,35,36)/t23-,27?,28?/m1/s1
• InChIKey: UDRWSNAJCYMBCO-YHHYGRTJSA-N
• XLogP: 5.69
• 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	528.64
LogP ≤ 5	5.69
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-(5,5-difluorooxan-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-[2-(5,5-difluorooxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161063465) is 2-[2-(5,5-difluorooxan-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-[2-(5,5-difluorooxan-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-[2-(5,5-difluorooxan-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(c1ccccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is UDRWSNAJCYMBCO-YHHYGRTJSA-N. The full InChI is InChI=1S/C30H38F2N2O4/c31-30(32)16-14-27(38-20-30)24-9-2-3-10-25(24)28(29(35)36)34-17-15-23(19-34)37-18-6-5-8-22-13-12-21-7-1-4-11-26(21)33-22/h2-3,9-10,12-13,23,27-28H,1,4-8,11,14-20H2,(H,35,36)/t23-,27?,28?/m1/s1.

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

2-[2-(5,5-difluorooxan-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 528.64 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,5-difluorooxan-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 161063465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).