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

C29H39FN2O4 — CID 146826779

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

2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146826779) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146826779
• Molecular Formula: C29H39FN2O4
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)OCc1c(F)cccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H39FN2O4/c1-20(2)36-19-25-24(10-7-11-26(25)30)28(29(33)34)32-16-15-23(18-32)35-17-6-5-9-22-14-13-21-8-3-4-12-27(21)31-22/h7,10-11,13-14,20,23,28H,3-6,8-9,12,15-19H2,1-2H3,(H,33,34)/t23-,28?/m1/s1
• InChIKey: SDCWURZKNXGBSB-YFIOFSHDSA-N
• XLogP: 5.26
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.26
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-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146826779) is 2-[3-fluoro-2-(propan-2-yloxymethyl)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-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)OCc1c(F)cccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is SDCWURZKNXGBSB-YFIOFSHDSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-20(2)36-19-25-24(10-7-11-26(25)30)28(29(33)34)32-16-15-23(18-32)35-17-6-5-9-22-14-13-21-8-3-4-12-27(21)31-22/h7,10-11,13-14,20,23,28H,3-6,8-9,12,15-19H2,1-2H3,(H,33,34)/t23-,28?/m1/s1.

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

2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 498.64 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146826779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).