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

C28H35FN2O3 — CID 159564628

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

2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159564628) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159564628
• Molecular Formula: C28H35FN2O3
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1c(F)cccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C28H35FN2O3/c29-24-9-5-8-23(19-11-12-19)26(24)27(28(32)33)31-16-15-22(18-31)34-17-4-3-7-21-14-13-20-6-1-2-10-25(20)30-21/h5,8-9,13-14,19,22,27H,1-4,6-7,10-12,15-18H2,(H,32,33)/t22-,27?/m1/s1
• InChIKey: OKEDFVZONWIDNS-XVPAFAEQSA-N
• XLogP: 5.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159564628) is 2-(2-cyclopropyl-6-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-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1c(F)cccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is OKEDFVZONWIDNS-XVPAFAEQSA-N. The full InChI is InChI=1S/C28H35FN2O3/c29-24-9-5-8-23(19-11-12-19)26(24)27(28(32)33)31-16-15-22(18-31)34-17-4-3-7-21-14-13-20-6-1-2-10-25(20)30-21/h5,8-9,13-14,19,22,27H,1-4,6-7,10-12,15-18H2,(H,32,33)/t22-,27?/m1/s1.

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

2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 466.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-6-fluorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).