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

C29H38N2O3 — CID 147833224

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

2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 147833224) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 147833224
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: 2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: C[C@H]1C[C@@H]1c1ccccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H38N2O3/c1-20-18-26(20)24-10-3-4-11-25(24)28(29(32)33)31-16-15-23(19-31)34-17-7-6-9-22-14-13-21-8-2-5-12-27(21)30-22/h3-4,10-11,13-14,20,23,26,28H,2,5-9,12,15-19H2,1H3,(H,32,33)/t20-,23+,26-,28?/m0/s1
• InChIKey: HRMUCACCSZDVAN-MKBZYQEJSA-N
• XLogP: 5.32
• 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	462.63
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-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 147833224) is 2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-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-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

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

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

The InChIKey is HRMUCACCSZDVAN-MKBZYQEJSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-20-18-26(20)24-10-3-4-11-25(24)28(29(32)33)31-16-15-23(19-31)34-17-7-6-9-22-14-13-21-8-2-5-12-27(21)30-22/h3-4,10-11,13-14,20,23,26,28H,2,5-9,12,15-19H2,1H3,(H,32,33)/t20-,23+,26-,28?/m0/s1.

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

2-[2-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 462.63 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-[(1S,2S)-2-methylcyclopropyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 147833224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).