ethyl 4-bromo-3-oxopiperidine-1-carboxylate

C8H12BrNO3 — CID 117273087

IUPACethyl 4-bromo-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Br)C(=O)C1
InChIInChI=1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-6(9)7(11)5-10/h6H,2-5H2,1H3
InChIKeyLBJKRJUMEWGWTE-UHFFFAOYSA-N
MW250.09 g/mol
LogP1.18
Rot. Bonds1

About ethyl 4-bromo-3-oxopiperidine-1-carboxylate

ethyl 4-bromo-3-oxopiperidine-1-carboxylate (PubChem CID 117273087) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is ethyl 4-bromo-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-oxopiperidine-1-carboxylate
PubChem CID117273087
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Nameethyl 4-bromo-3-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Br)C(=O)C1
InChIInChI=1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-6(9)7(11)5-10/h6H,2-5H2,1H3
InChIKeyLBJKRJUMEWGWTE-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 3-oxo-4-propylazepane-1-carboxylate
CID 59197988
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
ethyl 5-oxo-1,3-oxazolidine-3-carboxylate
CID 45090329
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
ethyl (3S)-3-methyl-4-oxopiperidine-1-carboxylate
CID 34180905
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-bromo-3-oxopiperidine-1-carboxylate (CID 117273087) is ethyl 4-bromo-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-oxopiperidine-1-carboxylate is CCOC(=O)N1CCC(Br)C(=O)C1.
What is the InChIKey of ethyl 4-bromo-3-oxopiperidine-1-carboxylate?
The InChIKey is LBJKRJUMEWGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-6(9)7(11)5-10/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-bromo-3-oxopiperidine-1-carboxylate?
ethyl 4-bromo-3-oxopiperidine-1-carboxylate has a molecular weight of 250.09 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 117273087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).