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

C30H39FN2O4 — CID 162002709

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

2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 162002709) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxan-4-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-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 162002709
• Molecular Formula: C30H39FN2O4
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[5-fluoro-2-(oxan-4-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)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H39FN2O4/c31-23-9-11-26(21-13-17-36-18-14-21)27(19-23)29(30(34)35)33-15-12-25(20-33)37-16-4-3-6-24-10-8-22-5-1-2-7-28(22)32-24/h8-11,19,21,25,29H,1-7,12-18,20H2,(H,34,35)/t25-,29?/m1/s1
• InChIKey: YSKRRZSSNFAASR-MIJJZIGMSA-N
• XLogP: 5.23
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.23
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-(oxan-4-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-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 162002709) is 2-[5-fluoro-2-(oxan-4-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-(oxan-4-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-(oxan-4-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)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is YSKRRZSSNFAASR-MIJJZIGMSA-N. The full InChI is InChI=1S/C30H39FN2O4/c31-23-9-11-26(21-13-17-36-18-14-21)27(19-23)29(30(34)35)33-15-12-25(20-33)37-16-4-3-6-24-10-8-22-5-1-2-7-28(22)32-24/h8-11,19,21,25,29H,1-7,12-18,20H2,(H,34,35)/t25-,29?/m1/s1.

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

2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 510.65 g/mol, XLogP of 5.23, 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-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 162002709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).