[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate

C17H22BrNO3 — CID 2460592

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNO3/c1-12-7-13(2)10-19(9-12)16(20)11-22-17(21)8-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3/t12-,13+
InChIKeyPCEJLLCZQXZNDO-BETUJISGSA-N
MW368.27 g/mol
LogP3.04
Rot. Bonds4

About [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 2460592) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID2460592
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrNO3/c1-12-7-13(2)10-19(9-12)16(20)11-22-17(21)8-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3/t12-,13+
InChIKeyPCEJLLCZQXZNDO-BETUJISGSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)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

1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971857
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3558570
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2363984
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899432
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4062713
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665707
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 23996066
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8609325
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 2460592) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is PCEJLLCZQXZNDO-BETUJISGSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-12-7-13(2)10-19(9-12)16(20)11-22-17(21)8-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3/t12-,13+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 368.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 2460592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).