tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C17H20BrFN2O4 — CID 146547420

IUPACtert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(ccc(F)c2Br)C1=O
InChIInChI=1S/C17H20BrFN2O4/c1-17(2,3)25-13(22)7-6-12(15(20)23)21-8-10-9(16(21)24)4-5-11(19)14(10)18/h4-5,12H,6-8H2,1-3H3,(H2,20,23)
InChIKeyRIHYFAHYZGOWMH-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 146547420) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID146547420
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Nametert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(ccc(F)c2Br)C1=O
InChIInChI=1S/C17H20BrFN2O4/c1-17(2,3)25-13(22)7-6-12(15(20)23)21-8-10-9(16(21)24)4-5-11(19)14(10)18/h4-5,12H,6-8H2,1-3H3,(H2,20,23)
InChIKeyRIHYFAHYZGOWMH-UHFFFAOYSA-N
XLogP2.52
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 146547420) is tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(ccc(F)c2Br)C1=O.
What is the InChIKey of tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is RIHYFAHYZGOWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-17(2,3)25-13(22)7-6-12(15(20)23)21-8-10-9(16(21)24)4-5-11(19)14(10)18/h4-5,12H,6-8H2,1-3H3,(H2,20,23).
What are the key properties of tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 415.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(7-bromo-6-fluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 146547420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).