methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate

C9H8BrNO3 — CID 124581778

IUPACmethyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Br)C(=O)c1cccnc1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)7(10)8(12)6-3-2-4-11-5-6/h2-5,7H,1H3/t7-/m1/s1
InChIKeySDIXOISTCZJPHP-SSDOTTSWSA-N
MW258.07 g/mol
LogP1.20
Rot. Bonds3

About methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate

methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate (PubChem CID 124581778) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate
PubChem CID124581778
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Namemethyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Br)C(=O)c1cccnc1
InChIInChI=1S/C9H8BrNO3/c1-14-9(13)7(10)8(12)6-3-2-4-11-5-6/h2-5,7H,1H3/t7-/m1/s1
InChIKeySDIXOISTCZJPHP-SSDOTTSWSA-N
XLogP1.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(111C)methyl pyridine-3-carboxylate
CID 11309537
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
2-chloro-1-pyridin-3-ylbutan-1-one
CID 19779673
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
CID 22254315
CID 22254315
2-amino-5-methoxy-1-pyridin-3-ylpentan-1-one
CID 116593749
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
N-propan-2-yloxypyridine-3-carboxamide;hydrochloride
CID 3028390
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate
CID 131844422
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate (CID 124581778) is methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate is COC(=O)[C@H](Br)C(=O)c1cccnc1.
What is the InChIKey of methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate?
The InChIKey is SDIXOISTCZJPHP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-9(13)7(10)8(12)6-3-2-4-11-5-6/h2-5,7H,1H3/t7-/m1/s1.
What are the key properties of methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate?
methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate has a molecular weight of 258.07 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 124581778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).