methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate

C14H19ClN2O2 — CID 120839051

IUPACmethyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCNC[C@@H]2C)c1
InChIInChI=1S/C14H19ClN2O2/c1-10-8-16-5-6-17(10)9-12-7-11(14(18)19-2)3-4-13(12)15/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKAWAXLSWJLUCMF-JTQLQIEISA-N
MW282.77 g/mol
LogP1.92
Rot. Bonds3

About methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate (PubChem CID 120839051) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
PubChem CID120839051
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCNC[C@@H]2C)c1
InChIInChI=1S/C14H19ClN2O2/c1-10-8-16-5-6-17(10)9-12-7-11(14(18)19-2)3-4-13(12)15/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKAWAXLSWJLUCMF-JTQLQIEISA-N
XLogP1.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate (CID 120839051) is methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cl)c(CN2CCNC[C@@H]2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate?
The InChIKey is KAWAXLSWJLUCMF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-8-16-5-6-17(10)9-12-7-11(14(18)19-2)3-4-13(12)15/h3-4,7,10,16H,5-6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate has a molecular weight of 282.77 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 120839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).