tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate

C14H20BrNO2 — CID 118104955

IUPACtert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-5-6-11(13(17)18-14(2,3)4)10-7-8-16-12(15)9-10/h7-9,11H,5-6H2,1-4H3
InChIKeyHYOGADVEYHHLMU-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate

tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate (PubChem CID 118104955) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
PubChem CID118104955
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nametert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-5-6-11(13(17)18-14(2,3)4)10-7-8-16-12(15)9-10/h7-9,11H,5-6H2,1-4H3
InChIKeyHYOGADVEYHHLMU-UHFFFAOYSA-N
XLogP4.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate?
The IUPAC name of tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate (CID 118104955) is tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate.
What is the SMILES notation for tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate?
The canonical SMILES for tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate is CCCC(C(=O)OC(C)(C)C)c1ccnc(Br)c1.
What is the InChIKey of tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate?
The InChIKey is HYOGADVEYHHLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-5-6-11(13(17)18-14(2,3)4)10-7-8-16-12(15)9-10/h7-9,11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate?
tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate has a molecular weight of 314.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate is sourced from PubChem (CID 118104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).