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

C27H36N2O4 — CID 157194519

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

(2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157194519) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157194519
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COCc1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C27H36N2O4/c1-32-19-21-9-2-4-11-24(21)26(27(30)31)29-16-15-23(18-29)33-17-7-6-10-22-14-13-20-8-3-5-12-25(20)28-22/h2,4,9,11,13-14,23,26H,3,5-8,10,12,15-19H2,1H3,(H,30,31)/t23-,26-/m1/s1
• InChIKey: KTQLZZLXXBDHAE-ZEQKJWHPSA-N
• XLogP: 4.35
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.35
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 (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157194519) is (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COCc1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is KTQLZZLXXBDHAE-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-32-19-21-9-2-4-11-24(21)26(27(30)31)29-16-15-23(18-29)33-17-7-6-10-22-14-13-20-8-3-5-12-25(20)28-22/h2,4,9,11,13-14,23,26H,3,5-8,10,12,15-19H2,1H3,(H,30,31)/t23-,26-/m1/s1.

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

(2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 452.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(methoxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).