[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate

C25H39BrN2O5 — CID 89040207

About [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate

[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate (PubChem CID 89040207) has the molecular formula C25H39BrN2O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate.

Molecular Properties

• Compound Name: [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate
• PubChem CID: 89040207
• Molecular Formula: C25H39BrN2O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 526.20
• IUPAC Name: [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate
• SMILES: COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCC(OC(=O)NCCCCBr)C2)cc1OC
• InChI: InChI=1S/C25H39BrN2O5/c1-30-23-10-9-19(17-24(23)31-2)12-16-32-22-8-4-3-7-21(22)28-15-11-20(18-28)33-25(29)27-14-6-5-13-26/h9-10,17,20-22H,3-8,11-16,18H2,1-2H3,(H,27,29)/t20?,21-,22-/m1/s1
• InChIKey: FDCHTUQEYZXOQB-HRUVVLKGSA-N
• XLogP: 4.55
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate?

The IUPAC name of [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate (CID 89040207) is [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate.

What is the SMILES notation for [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate?

The canonical SMILES for [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCC(OC(=O)NCCCCBr)C2)cc1OC.

What is the InChIKey of [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate?

The InChIKey is FDCHTUQEYZXOQB-HRUVVLKGSA-N. The full InChI is InChI=1S/C25H39BrN2O5/c1-30-23-10-9-19(17-24(23)31-2)12-16-32-22-8-4-3-7-21(22)28-15-11-20(18-28)33-25(29)27-14-6-5-13-26/h9-10,17,20-22H,3-8,11-16,18H2,1-2H3,(H,27,29)/t20?,21-,22-/m1/s1.

What are the key properties of [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate?

[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate has a molecular weight of 527.50 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate is sourced from PubChem (CID 89040207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).