tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate

C16H20BrNO3 — CID 170061360

IUPACtert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrNO3/c1-5-13(15(20)21-16(2,3)4)18-9-10-6-7-11(17)8-12(10)14(18)19/h6-8,13H,5,9H2,1-4H3
InChIKeyCXNAPIVXMDOVFL-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate

tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate (PubChem CID 170061360) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
PubChem CID170061360
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrNO3/c1-5-13(15(20)21-16(2,3)4)18-9-10-6-7-11(17)8-12(10)14(18)19/h6-8,13H,5,9H2,1-4H3
InChIKeyCXNAPIVXMDOVFL-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate?
The IUPAC name of tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate (CID 170061360) is tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate.
What is the SMILES notation for tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate?
The canonical SMILES for tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate is CCC(C(=O)OC(C)(C)C)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate?
The InChIKey is CXNAPIVXMDOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-5-13(15(20)21-16(2,3)4)18-9-10-6-7-11(17)8-12(10)14(18)19/h6-8,13H,5,9H2,1-4H3.
What are the key properties of tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate?
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate has a molecular weight of 354.24 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate is sourced from PubChem (CID 170061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).