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

C31H42N2O4 — CID 158068174

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

2-[2-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158068174) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158068174
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: 2-[2-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1ccc(COCC2CC2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1
• InChI: InChI=1S/C31H42N2O4/c1-22-9-12-25(21-36-20-23-10-11-23)28(18-22)30(31(34)35)33-16-15-27(19-33)37-17-5-4-7-26-14-13-24-6-2-3-8-29(24)32-26/h9,12-14,18,23,27,30H,2-8,10-11,15-17,19-21H2,1H3,(H,34,35)/t27-,30?/m1/s1
• InChIKey: JRPKHGMDLXTUCN-NHQUYOMTSA-N
• XLogP: 5.43
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.43
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-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158068174) is 2-[2-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1ccc(COCC2CC2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.

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

The InChIKey is JRPKHGMDLXTUCN-NHQUYOMTSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-22-9-12-25(21-36-20-23-10-11-23)28(18-22)30(31(34)35)33-16-15-27(19-33)37-17-5-4-7-26-14-13-24-6-2-3-8-29(24)32-26/h9,12-14,18,23,27,30H,2-8,10-11,15-17,19-21H2,1H3,(H,34,35)/t27-,30?/m1/s1.

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

2-[2-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 506.69 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethoxymethyl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158068174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).