(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate

C17H22BrNO5 — CID 55324785

IUPAC(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C17H22BrNO5/c1-3-23-16-13(18)9-12(10-14(16)22-2)17(21)24-11-15(20)19-7-5-4-6-8-19/h9-10H,3-8,11H2,1-2H3
InChIKeyVXWLQGKCDHZBFZ-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.03
Rot. Bonds6

About (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate

(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 55324785) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID55324785
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C17H22BrNO5/c1-3-23-16-13(18)9-12(10-14(16)22-2)17(21)24-11-15(20)19-7-5-4-6-8-19/h9-10H,3-8,11H2,1-2H3
InChIKeyVXWLQGKCDHZBFZ-UHFFFAOYSA-N
XLogP3.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654353
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557942
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253798
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8879918
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate (CID 55324785) is (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)N2CCCCC2)cc1OC.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is VXWLQGKCDHZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-3-23-16-13(18)9-12(10-14(16)22-2)17(21)24-11-15(20)19-7-5-4-6-8-19/h9-10H,3-8,11H2,1-2H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate?
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 400.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 55324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).