[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate

C17H22BrNO2 — CID 6604752

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
SMILESC[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,11,14-16H,7-10H2,1-2H3/t11-,14-,15+,16?/m1/s1
InChIKeyGHDWIFTUSXQYGK-YGOACVGDSA-N
MW352.27 g/mol
LogP3.72
Rot. Bonds3

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate (PubChem CID 6604752) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
PubChem CID6604752
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate
SMILESC[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,11,14-16H,7-10H2,1-2H3/t11-,14-,15+,16?/m1/s1
InChIKeyGHDWIFTUSXQYGK-YGOACVGDSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate (CID 6604752) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate is C[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccc(Br)cc1.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate?
The InChIKey is GHDWIFTUSXQYGK-YGOACVGDSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,11,14-16H,7-10H2,1-2H3/t11-,14-,15+,16?/m1/s1.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate has a molecular weight of 352.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-bromophenyl)propanoate is sourced from PubChem (CID 6604752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).