methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate

C15H20BrNO2 — CID 102766941

IUPACmethyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-11-4-3-7-17(9-11)10-13-6-5-12(8-14(13)16)15(18)19-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyOEQPZWIWMWRXKN-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.47
Rot. Bonds3

About methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate

methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate (PubChem CID 102766941) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
PubChem CID102766941
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-11-4-3-7-17(9-11)10-13-6-5-12(8-14(13)16)15(18)19-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyOEQPZWIWMWRXKN-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

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-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 3-bromo-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoate
CID 102767290

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate (CID 102766941) is methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC(C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate?
The InChIKey is OEQPZWIWMWRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-4-3-7-17(9-11)10-13-6-5-12(8-14(13)16)15(18)19-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate has a molecular weight of 326.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 102766941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).