methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate

C15H18BrNO3 — CID 102767879

IUPACmethyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-19-15(18)10-2-3-11(14(16)6-10)7-17-8-12-4-5-13(9-17)20-12/h2-3,6,12-13H,4-5,7-9H2,1H3
InChIKeyIYMVBZKAUIDHFO-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.60
Rot. Bonds3

About methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate

methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate (PubChem CID 102767879) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
PubChem CID102767879
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-19-15(18)10-2-3-11(14(16)6-10)7-17-8-12-4-5-13(9-17)20-12/h2-3,6,12-13H,4-5,7-9H2,1H3
InChIKeyIYMVBZKAUIDHFO-UHFFFAOYSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
methyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-bromobenzoate
CID 102767939
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371349
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate (CID 102767879) is methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate is COC(=O)c1ccc(CN2CC3CCC(C2)O3)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate?
The InChIKey is IYMVBZKAUIDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-19-15(18)10-2-3-11(14(16)6-10)7-17-8-12-4-5-13(9-17)20-12/h2-3,6,12-13H,4-5,7-9H2,1H3.
What are the key properties of methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate?
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate has a molecular weight of 340.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate is sourced from PubChem (CID 102767879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).