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

C18H22BrFN2O4 — CID 165386842

IUPACtert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC1c2c(ccc(Br)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C18H22BrFN2O4/c1-9-14-10(5-6-11(19)15(14)20)17(25)22(9)12(16(21)24)7-8-13(23)26-18(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H2,21,24)/t9?,12-/m0/s1
InChIKeyVLCGQZZWQHCNQH-ACGXKRRESA-N
MW429.29 g/mol
LogP3.08
Rot. Bonds5

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

tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 165386842) has the molecular formula C18H22BrFN2O4 and a molecular weight of 429.29 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID165386842
Molecular FormulaC18H22BrFN2O4
Molecular Weight429.29 g/mol
Exact Mass428.07
IUPAC Nametert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCC1c2c(ccc(Br)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C18H22BrFN2O4/c1-9-14-10(5-6-11(19)15(14)20)17(25)22(9)12(16(21)24)7-8-13(23)26-18(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H2,21,24)/t9?,12-/m0/s1
InChIKeyVLCGQZZWQHCNQH-ACGXKRRESA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165403447
tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 170649389
(4S)-5-amino-4-[(1R)-7-fluoro-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174189210
tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165386859
5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174189270
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 165386842) is tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CC1c2c(ccc(Br)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is VLCGQZZWQHCNQH-ACGXKRRESA-N. The full InChI is InChI=1S/C18H22BrFN2O4/c1-9-14-10(5-6-11(19)15(14)20)17(25)22(9)12(16(21)24)7-8-13(23)26-18(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H2,21,24)/t9?,12-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 429.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 165386842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).