[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C16H19BrN2O5 — CID 8809019

IUPAC[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)c1
InChIInChI=1S/C16H19BrN2O5/c1-23-10-5-6-12(17)11(8-10)16(22)24-9-14(20)19-7-3-2-4-13(19)15(18)21/h5-6,8,13H,2-4,7,9H2,1H3,(H2,18,21)/t13-/m0/s1
InChIKeyWLHKKNWRINJJNZ-ZDUSSCGKSA-N
MW399.24 g/mol
LogP1.48
Rot. Bonds5

About [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 8809019) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID8809019
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)c1
InChIInChI=1S/C16H19BrN2O5/c1-23-10-5-6-12(17)11(8-10)16(22)24-9-14(20)19-7-3-2-4-13(19)15(18)21/h5-6,8,13H,2-4,7,9H2,1H3,(H2,18,21)/t13-/m0/s1
InChIKeyWLHKKNWRINJJNZ-ZDUSSCGKSA-N
XLogP1.48
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200420
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8633367
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531086
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197839
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203413
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200718
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203023
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286715
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019154
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-phenoxybenzoate
CID 9009258

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 8809019) is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)c1.
What is the InChIKey of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is WLHKKNWRINJJNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-23-10-5-6-12(17)11(8-10)16(22)24-9-14(20)19-7-3-2-4-13(19)15(18)21/h5-6,8,13H,2-4,7,9H2,1H3,(H2,18,21)/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 399.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 8809019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).