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

C28H38N2O3 — CID 158426747

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

2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158426747) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158426747
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C28H38N2O3/c1-20(2)24-11-4-5-12-25(24)27(28(31)32)30-17-16-23(19-30)33-18-8-7-10-22-15-14-21-9-3-6-13-26(21)29-22/h4-5,11-12,14-15,20,23,27H,3,6-10,13,16-19H2,1-2H3,(H,31,32)/t23-,27?/m1/s1
• InChIKey: HBDINFHICCJBOS-BRIWLPCBSA-N
• XLogP: 5.32
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	5.32
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-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158426747) is 2-(2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is HBDINFHICCJBOS-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-20(2)24-11-4-5-12-25(24)27(28(31)32)30-17-16-23(19-30)33-18-8-7-10-22-15-14-21-9-3-6-13-26(21)29-22/h4-5,11-12,14-15,20,23,27H,3,6-10,13,16-19H2,1-2H3,(H,31,32)/t23-,27?/m1/s1.

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

2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 450.62 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158426747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).