benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate

C16H20BrNO3 — CID 107072731

IUPACbenzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OCc2ccccc2)C1C(=O)CBr
InChIInChI=1S/C16H20BrNO3/c1-12-6-5-9-18(15(12)14(19)10-17)16(20)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3
InChIKeyAQSQRHCUCHSDIF-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.39
Rot. Bonds4

About benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate

benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate (PubChem CID 107072731) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
PubChem CID107072731
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namebenzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
SMILESCC1CCCN(C(=O)OCc2ccccc2)C1C(=O)CBr
InChIInChI=1S/C16H20BrNO3/c1-12-6-5-9-18(15(12)14(19)10-17)16(20)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3
InChIKeyAQSQRHCUCHSDIF-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate 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

3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,3R)-2-methyl-3-(methylamino)piperidine-1-carboxylate
CID 68500864
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
[2-(2-carboxy-1-phenylmethoxycarbonylpiperidin-3-yl)-2-oxoethyl]-trihydroxyphosphanium
CID 57025836
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate (CID 107072731) is benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate is CC1CCCN(C(=O)OCc2ccccc2)C1C(=O)CBr.
What is the InChIKey of benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is AQSQRHCUCHSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-12-6-5-9-18(15(12)14(19)10-17)16(20)21-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3.
What are the key properties of benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate?
benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107072731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).