ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate

C15H21BrN2O2 — CID 161012593

IUPACethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CN(C)C[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C15H21BrN2O2/c1-3-20-15(19)8-13-9-18(2)10-14(17-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyIHPKLJNGLHZKPU-KBPBESRZSA-N
MW341.25 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate

ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate (PubChem CID 161012593) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate
PubChem CID161012593
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CN(C)C[C@@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C15H21BrN2O2/c1-3-20-15(19)8-13-9-18(2)10-14(17-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyIHPKLJNGLHZKPU-KBPBESRZSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate 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

ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
CID 59454193
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170989
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171
[(2S,5R)-5-(4-bromophenyl)pyrrolidin-2-yl]methanol
CID 131081603
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate (CID 161012593) is ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate is CCOC(=O)C[C@H]1CN(C)C[C@@H](c2ccc(Br)cc2)N1.
What is the InChIKey of ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The InChIKey is IHPKLJNGLHZKPU-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-20-15(19)8-13-9-18(2)10-14(17-13)11-4-6-12(16)7-5-11/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate?
ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate has a molecular weight of 341.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,6R)-6-(4-bromophenyl)-4-methylpiperazin-2-yl]acetate is sourced from PubChem (CID 161012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).