methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate

C15H20BrNO2 — CID 171548811

IUPACmethyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2C)cc1CBr
InChIInChI=1S/C15H20BrNO2/c1-17-8-4-3-5-14(17)11-6-7-13(15(18)19-2)12(9-11)10-16/h6-7,9,14H,3-5,8,10H2,1-2H3/t14-/m0/s1
InChIKeyXKXTYJYRUREGLA-AWEZNQCLSA-N
MW326.23 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate

methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate (PubChem CID 171548811) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
PubChem CID171548811
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CCCCN2C)cc1CBr
InChIInChI=1S/C15H20BrNO2/c1-17-8-4-3-5-14(17)11-6-7-13(15(18)19-2)12(9-11)10-16/h6-7,9,14H,3-5,8,10H2,1-2H3/t14-/m0/s1
InChIKeyXKXTYJYRUREGLA-AWEZNQCLSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
1,3-bis[5-(1-methylpiperidin-2-yl)-2-pyridinyl]urea
CID 23263071
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
6-(1-methylpiperidin-2-yl)naphthalen-2-ol
CID 3029535
[6-(1-methylpiperidin-2-yl)naphthalen-2-yl] N,N-dimethylcarbamate
CID 3029533
4-tert-butyl-2-methoxy-N-[3-(1-methylpiperidin-2-yl)phenyl]benzamide
CID 12971739
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate (CID 171548811) is methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CCCCN2C)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate?
The InChIKey is XKXTYJYRUREGLA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-17-8-4-3-5-14(17)11-6-7-13(15(18)19-2)12(9-11)10-16/h6-7,9,14H,3-5,8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate?
methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate has a molecular weight of 326.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-[(2S)-1-methylpiperidin-2-yl]benzoate is sourced from PubChem (CID 171548811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).