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

C18H22BrFN2O4 — CID 146547401

IUPACtert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCc1c(F)cc2c(c1Br)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H22BrFN2O4/c1-9-12(20)7-10-11(15(9)19)8-22(17(10)25)13(16(21)24)5-6-14(23)26-18(2,3)4/h7,13H,5-6,8H2,1-4H3,(H2,21,24)
InChIKeyLEXOPRAJLYTMAB-UHFFFAOYSA-N
MW429.29 g/mol
LogP2.83
Rot. Bonds5

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

tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 146547401) has the molecular formula C18H22BrFN2O4 and a molecular weight of 429.29 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID146547401
Molecular FormulaC18H22BrFN2O4
Molecular Weight429.29 g/mol
Exact Mass428.07
IUPAC Nametert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCc1c(F)cc2c(c1Br)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C18H22BrFN2O4/c1-9-12(20)7-10-11(15(9)19)8-22(17(10)25)13(16(21)24)5-6-14(23)26-18(2,3)4/h7,13H,5-6,8H2,1-4H3,(H2,21,24)
InChIKeyLEXOPRAJLYTMAB-UHFFFAOYSA-N
XLogP2.83
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.83
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-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 146547401) is tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is Cc1c(F)cc2c(c1Br)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C2=O.
What is the InChIKey of tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is LEXOPRAJLYTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O4/c1-9-12(20)7-10-11(15(9)19)8-22(17(10)25)13(16(21)24)5-6-14(23)26-18(2,3)4/h7,13H,5-6,8H2,1-4H3,(H2,21,24).
What are the key properties of tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 429.29 g/mol, XLogP of 2.83, 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-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 146547401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).