ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate

C14H16BrNO3 — CID 167483271

IUPACethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H16BrNO3/c1-2-19-14(18)12-7-4-8-16(13(12)17)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyWTDMESZQLQPNLM-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.76
Rot. Bonds3

About ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate

ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate (PubChem CID 167483271) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
PubChem CID167483271
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H16BrNO3/c1-2-19-14(18)12-7-4-8-16(13(12)17)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3
InChIKeyWTDMESZQLQPNLM-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 57444871
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
N-(2-amino-2-ethylbutyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119640980
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate (CID 167483271) is ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate?
The InChIKey is WTDMESZQLQPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-19-14(18)12-7-4-8-16(13(12)17)11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate?
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 167483271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).