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

C14H19BrN2O2 — CID 86317568

IUPACmethyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN[C@H](C)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-17(6-5-16-10)9-12-4-3-11(7-13(12)15)14(18)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeySFSZYIAYKQNJLF-SNVBAGLBSA-N
MW327.22 g/mol
LogP2.03
Rot. Bonds3

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

methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate (PubChem CID 86317568) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
PubChem CID86317568
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN[C@H](C)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-17(6-5-16-10)9-12-4-3-11(7-13(12)15)14(18)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeySFSZYIAYKQNJLF-SNVBAGLBSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089
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-(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
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
(3S)-1-[(2-bromophenyl)methyl]-3-methylpiperazine
CID 95243882
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510186

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate (CID 86317568) is methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN[C@H](C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate?
The InChIKey is SFSZYIAYKQNJLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-8-17(6-5-16-10)9-12-4-3-11(7-13(12)15)14(18)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate?
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate has a molecular weight of 327.22 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 86317568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).