methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate

C13H14BrNO3 — CID 71507820

IUPACmethyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)12-7-10(16)6-11(15-12)8-2-4-9(14)5-3-8/h2-5,11-12,15H,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyLQAADDWUFJEWEI-NEPJUHHUSA-N
MW312.16 g/mol
LogP1.98
Rot. Bonds2

About methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate

methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate (PubChem CID 71507820) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
PubChem CID71507820
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@H](c2ccc(Br)cc2)N1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)12-7-10(16)6-11(15-12)8-2-4-9(14)5-3-8/h2-5,11-12,15H,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyLQAADDWUFJEWEI-NEPJUHHUSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-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

methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170989
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703
methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170988
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 102039177
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
CID 134087191
3-(4-bromophenyl)cyclobutan-1-one;ethane
CID 142378468
methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
CID 59417113
methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 117168204

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate?
The IUPAC name of methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate (CID 71507820) is methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate is COC(=O)[C@@H]1CC(=O)C[C@H](c2ccc(Br)cc2)N1.
What is the InChIKey of methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate?
The InChIKey is LQAADDWUFJEWEI-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-18-13(17)12-7-10(16)6-11(15-12)8-2-4-9(14)5-3-8/h2-5,11-12,15H,6-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate?
methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate is sourced from PubChem (CID 71507820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).