methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H18BrNO2 — CID 21339692

IUPACmethyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIInChI=1S/C15H18BrNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyLMRGRSBZWRBHCS-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.85
Rot. Bonds2

About methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 21339692) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID21339692
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Namemethyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIInChI=1S/C15H18BrNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyLMRGRSBZWRBHCS-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 21339692) is methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2.
What is the InChIKey of methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LMRGRSBZWRBHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 324.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 21339692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).