tert-butyl 2-bromo-2-pyridin-3-ylacetate

C11H14BrNO2 — CID 19746660

IUPACtert-butyl 2-bromo-2-pyridin-3-ylacetate
SMILESCC(C)(C)OC(=O)C(Br)c1cccnc1
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)9(12)8-5-4-6-13-7-8/h4-7,9H,1-3H3
InChIKeyGQXQBWGTBSBWIA-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 2-bromo-2-pyridin-3-ylacetate

tert-butyl 2-bromo-2-pyridin-3-ylacetate (PubChem CID 19746660) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-pyridin-3-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-pyridin-3-ylacetate
PubChem CID19746660
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nametert-butyl 2-bromo-2-pyridin-3-ylacetate
SMILESCC(C)(C)OC(=O)C(Br)c1cccnc1
InChIInChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)9(12)8-5-4-6-13-7-8/h4-7,9H,1-3H3
InChIKeyGQXQBWGTBSBWIA-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.86
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

(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
CID 70336338
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
CID 23590816
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
(2R)-5,5,5-trifluoro-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyridin-3-ylethyl]pentanoic acid
CID 90079979
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
CID 22282292
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-pyridin-3-ylacetate?
The IUPAC name of tert-butyl 2-bromo-2-pyridin-3-ylacetate (CID 19746660) is tert-butyl 2-bromo-2-pyridin-3-ylacetate.
What is the SMILES notation for tert-butyl 2-bromo-2-pyridin-3-ylacetate?
The canonical SMILES for tert-butyl 2-bromo-2-pyridin-3-ylacetate is CC(C)(C)OC(=O)C(Br)c1cccnc1.
What is the InChIKey of tert-butyl 2-bromo-2-pyridin-3-ylacetate?
The InChIKey is GQXQBWGTBSBWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)9(12)8-5-4-6-13-7-8/h4-7,9H,1-3H3.
What are the key properties of tert-butyl 2-bromo-2-pyridin-3-ylacetate?
tert-butyl 2-bromo-2-pyridin-3-ylacetate has a molecular weight of 272.14 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-pyridin-3-ylacetate is sourced from PubChem (CID 19746660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).