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

C33H46N2O4 — CID 158599951

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

2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158599951) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-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-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158599951
• Molecular Formula: C33H46N2O4
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.35
• IUPAC Name: 2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1ccc(C2CCC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1
• InChI: InChI=1S/C33H46N2O4/c1-23-11-14-27(30-15-17-33(2,3)22-39-30)28(20-23)31(32(36)37)35-18-16-26(21-35)38-19-7-6-9-25-13-12-24-8-4-5-10-29(24)34-25/h11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3,(H,36,37)/t26-,30?,31?/m1/s1
• InChIKey: WTNNJEVNVDQZEA-GXUJUKEASA-N
• XLogP: 6.39
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	6.39
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-dimethyloxan-2-yl)-5-methylphenyl]-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-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158599951) is 2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-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-dimethyloxan-2-yl)-5-methylphenyl]-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-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1ccc(C2CCC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.

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

The InChIKey is WTNNJEVNVDQZEA-GXUJUKEASA-N. The full InChI is InChI=1S/C33H46N2O4/c1-23-11-14-27(30-15-17-33(2,3)22-39-30)28(20-23)31(32(36)37)35-18-16-26(21-35)38-19-7-6-9-25-13-12-24-8-4-5-10-29(24)34-25/h11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3,(H,36,37)/t26-,30?,31?/m1/s1.

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

2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 534.74 g/mol, XLogP of 6.39, 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-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158599951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).