methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

C60H81BrN4O8 — CID 158374274

About methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 158374274) has the molecular formula C60H81BrN4O8 and a molecular weight of 1066.23 g/mol. Its IUPAC name is methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• PubChem CID: 158374274
• Molecular Formula: C60H81BrN4O8
• Molecular Weight: 1066.23 g/mol
• Exact Mass: 1064.52
• IUPAC Name: methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• SMILES: COC(=O)C(Br)c1ccccc1C1CCCO1.COC(=O)C(c1ccccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2
• InChI: InChI=1S/C30H40N2O4.C17H26N2O.C13H15BrO3/c1-34-30(33)29(26-12-4-3-11-25(26)28-14-8-20-36-28)32-18-17-24(21-32)35-19-7-6-10-23-16-15-22-9-2-5-13-27(22)31-23;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;1-16-13(15)12(14)10-6-3-2-5-9(10)11-7-4-8-17-11/h3-4,11-12,15-16,24,28-29H,2,5-10,13-14,17-21H2,1H3;8-9,16,18H,1-7,10-13H2;2-3,5-6,11-12H,4,7-8H2,1H3/t24-,28?,29?;16-;/m11./s1
• InChIKey: GUZSHRBNVLTZEV-UXINVWSASA-N
• XLogP: 10.95
• TPSA: 130.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.23
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The IUPAC name of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (CID 158374274) is methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is COC(=O)C(Br)c1ccccc1C1CCCO1.COC(=O)C(c1ccccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2.

What is the InChIKey of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The InChIKey is GUZSHRBNVLTZEV-UXINVWSASA-N. The full InChI is InChI=1S/C30H40N2O4.C17H26N2O.C13H15BrO3/c1-34-30(33)29(26-12-4-3-11-25(26)28-14-8-20-36-28)32-18-17-24(21-32)35-19-7-6-10-23-16-15-22-9-2-5-13-27(22)31-23;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;1-16-13(15)12(14)10-6-3-2-5-9(10)11-7-4-8-17-11/h3-4,11-12,15-16,24,28-29H,2,5-10,13-14,17-21H2,1H3;8-9,16,18H,1-7,10-13H2;2-3,5-6,11-12H,4,7-8H2,1H3/t24-,28?,29?;16-;/m11./s1.

What are the key properties of methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 1066.23 g/mol, XLogP of 10.95, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158374274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).