tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate

C12H14BrNO3 — CID 71580223

IUPACtert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)6-10(15)9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3
InChIKeyAAJOZYZOUAVMLN-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate

tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate (PubChem CID 71580223) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
PubChem CID71580223
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nametert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)6-10(15)9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3
InChIKeyAAJOZYZOUAVMLN-UHFFFAOYSA-N
XLogP2.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
CID 162531785
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid
CID 151174213
methyl 5-bromopyridine-2-carboxylate
CID 7016458
2-bromo-1-(5-bromo-2-pyridinyl)-2-methylpropan-1-one
CID 164562677
tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
CID 175556350
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
CID 171406533
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate (CID 71580223) is tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate?
The InChIKey is AAJOZYZOUAVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)6-10(15)9-5-4-8(13)7-14-9/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate?
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate has a molecular weight of 300.15 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 71580223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).