methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate

C15H20BrNO3 — CID 155156067

IUPACmethyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate
SMILESCOOC(=O)C1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO3/c1-19-20-15(18)13-6-9-17(10-7-13)8-5-12-3-2-4-14(16)11-12/h2-4,11,13H,5-10H2,1H3
InChIKeyCXYCUCKPSVYDEW-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.81
Rot. Bonds5

About methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate

methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate (PubChem CID 155156067) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate.

Molecular Properties

Compound Namemethyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate
PubChem CID155156067
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate
SMILESCOOC(=O)C1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO3/c1-19-20-15(18)13-6-9-17(10-7-13)8-5-12-3-2-4-14(16)11-12/h2-4,11,13H,5-10H2,1H3
InChIKeyCXYCUCKPSVYDEW-UHFFFAOYSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-[2-(3-bromophenyl)ethyl]-4-(2-methoxyethyl)piperazine
CID 86795936
phenyl 1-(2-phenylethyl)piperidine-4-carboxylate
CID 102339946
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate
CID 68727496
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 4661436
1-[2-(3-methoxyphenyl)ethyl]piperidin-4-ol
CID 82083424
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
CID 167068643
1-[2-(3-bromophenyl)ethyl]piperidin-3-amine
CID 82160236

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate?
The IUPAC name of methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate (CID 155156067) is methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate.
What is the SMILES notation for methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate?
The canonical SMILES for methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate is COOC(=O)C1CCN(CCc2cccc(Br)c2)CC1.
What is the InChIKey of methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate?
The InChIKey is CXYCUCKPSVYDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-20-15(18)13-6-9-17(10-7-13)8-5-12-3-2-4-14(16)11-12/h2-4,11,13H,5-10H2,1H3.
What are the key properties of methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate?
methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate has a molecular weight of 342.23 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate is sourced from PubChem (CID 155156067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).