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

C12H16BrNO2 — CID 134284473

IUPACtert-butyl 3-(5-bromo-2-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3
InChIKeyFQAQUVJSKRLFSC-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl 3-(5-bromo-2-pyridinyl)propanoate (PubChem CID 134284473) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-pyridinyl)propanoate
PubChem CID134284473
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nametert-butyl 3-(5-bromo-2-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3
InChIKeyFQAQUVJSKRLFSC-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
CID 171406533
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
5-(5-bromo-2-pyridinyl)pent-1-en-3-one
CID 161265970
6-bromo-1-(5-bromo-2-pyridinyl)hexan-3-one
CID 106798829
tert-butyl 3-(5-tert-butylpyrimidin-2-yl)propanoate
CID 158312232
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-2-pyridinyl)propanoate (CID 134284473) is tert-butyl 3-(5-bromo-2-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-pyridinyl)propanoate is CC(C)(C)OC(=O)CCc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-pyridinyl)propanoate?
The InChIKey is FQAQUVJSKRLFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)7-6-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-pyridinyl)propanoate?
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate has a molecular weight of 286.17 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-pyridinyl)propanoate is sourced from PubChem (CID 134284473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).