tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate

C15H19BrN2O2 — CID 170737601

IUPACtert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
SMILESCC(C)(C)OC(=O)CCC(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)7-8-15(4,10-17)12-6-5-11(16)9-18-12/h5-6,9H,7-8H2,1-4H3
InChIKeyMPWSAWRGJFSBMZ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate

tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate (PubChem CID 170737601) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
PubChem CID170737601
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Nametert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
SMILESCC(C)(C)OC(=O)CCC(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)7-8-15(4,10-17)12-6-5-11(16)9-18-12/h5-6,9H,7-8H2,1-4H3
InChIKeyMPWSAWRGJFSBMZ-UHFFFAOYSA-N
XLogP3.75
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-bromo-2-pyridinyl)-4-isocyanopentanoate
CID 171406533
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104572258
tert-butyl 2-[2-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134481656
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate?
The IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate (CID 170737601) is tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate is CC(C)(C)OC(=O)CCC(C)(C#N)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate?
The InChIKey is MPWSAWRGJFSBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-14(2,3)20-13(19)7-8-15(4,10-17)12-6-5-11(16)9-18-12/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate?
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate has a molecular weight of 339.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate is sourced from PubChem (CID 170737601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).