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

C24H29BrN2O3 — CID 25178151

IUPAC2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1
InChIInChI=1S/C24H29BrN2O3/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/t17-,19+,22+,23-/m0/s1
InChIKeyYWIOWZOQXGTXDJ-RECSWBGYSA-N
MW473.41 g/mol
LogP4.39
Rot. Bonds6

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

2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 25178151) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 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.

Molecular Properties

Compound Name2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID25178151
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Name2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1
InChIInChI=1S/C24H29BrN2O3/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/t17-,19+,22+,23-/m0/s1
InChIKeyYWIOWZOQXGTXDJ-RECSWBGYSA-N
XLogP4.39
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 25178151) is 2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
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?
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 is COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.
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?
The InChIKey is YWIOWZOQXGTXDJ-RECSWBGYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/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/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?
2-(4-amino-3-bromophenyl)ethyl (1R,2S,3S,5S)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 25178151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).