2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C24H30BrClN2O3 — CID 25178150

About 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 25178150) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
• PubChem CID: 25178150
• Molecular Formula: C24H30BrClN2O3
• Molecular Weight: 509.87 g/mol
• Exact Mass: 508.11
• IUPAC Name: 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
• SMILES: COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.Cl
• InChI: InChI=1S/C24H29BrN2O3.ClH/c1-27-17-6-10-22(27)23(19(14-17)16-4-7-18(29-2)8-5-16)24(28)30-12-11-15-3-9-21(26)20(25)13-15;/h3-5,7-9,13,17,19,22-23H,6,10-12,14,26H2,1-2H3;1H/t17-,19+,22+,23-;/m0./s1
• InChIKey: QRNLLMHKIXCFGM-KRWJSHIGSA-N
• XLogP: 4.81
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?

The IUPAC name of 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 25178150) is 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

What is the SMILES notation for 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?

The canonical SMILES for 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.Cl.

What is the InChIKey of 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?

The InChIKey is QRNLLMHKIXCFGM-KRWJSHIGSA-N. The full InChI is InChI=1S/C24H29BrN2O3.ClH/c1-27-17-6-10-22(27)23(19(14-17)16-4-7-18(29-2)8-5-16)24(28)30-12-11-15-3-9-21(26)20(25)13-15;/h3-5,7-9,13,17,19,22-23H,6,10-12,14,26H2,1-2H3;1H/t17-,19+,22+,23-;/m0./s1.

What are the key properties of 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?

2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 509.87 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 25178150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).