methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate

C15H16BrNO4 — CID 112535846

IUPACmethyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccccc2Br)CC1=O
InChIInChI=1S/C15H16BrNO4/c1-21-15(20)11-6-7-17(9-13(11)18)14(19)8-10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3
InChIKeyIYHGABUGLMGCDI-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.58
Rot. Bonds3

About methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate

methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate (PubChem CID 112535846) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
PubChem CID112535846
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Namemethyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccccc2Br)CC1=O
InChIInChI=1S/C15H16BrNO4/c1-21-15(20)11-6-7-17(9-13(11)18)14(19)8-10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3
InChIKeyIYHGABUGLMGCDI-UHFFFAOYSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112533688
methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112535880
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
1-[2-(2-bromophenyl)acetyl]-N-propylpiperidine-4-carboxamide
CID 113002415
N-[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823527
N-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922201
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate (CID 112535846) is methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cc2ccccc2Br)CC1=O.
What is the InChIKey of methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is IYHGABUGLMGCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-21-15(20)11-6-7-17(9-13(11)18)14(19)8-10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3.
What are the key properties of methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 112535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).