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

C16H18BrNO4 — CID 112533688

IUPACethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C16H18BrNO4/c1-2-22-16(21)13-7-8-18(10-14(13)19)15(20)9-11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZTMIAQDYYOMWGE-UHFFFAOYSA-N
MW368.23 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate (PubChem CID 112533688) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
PubChem CID112533688
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Nameethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C16H18BrNO4/c1-2-22-16(21)13-7-8-18(10-14(13)19)15(20)9-11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyZTMIAQDYYOMWGE-UHFFFAOYSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 51.97
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

diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
ethyl 1-[2-(4-methylphenoxy)acetyl]-3-oxopiperidine-4-carboxylate
CID 84582093
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112535846
2-(4-bromophenyl)-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537586
1-(4-acetylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112536855
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
ethyl 3-oxo-1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 84579394
ethyl 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-oxopiperidine-4-carboxylate
CID 112533706

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate (CID 112533688) is ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2ccc(Br)cc2)CC1=O.
What is the InChIKey of ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is ZTMIAQDYYOMWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-2-22-16(21)13-7-8-18(10-14(13)19)15(20)9-11-3-5-12(17)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate?
ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 112533688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).