tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

C15H18BrNO4 — CID 175968732

IUPACtert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1c2ccc(Br)cc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(19)17-12(8-20-4)10-6-5-9(16)7-11(10)13(17)18/h5-7,12H,8H2,1-4H3
InChIKeyGYLLIPKUHQIXGF-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 175968732) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID175968732
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Nametert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1c2ccc(Br)cc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(19)17-12(8-20-4)10-6-5-9(16)7-11(10)13(17)18/h5-7,12H,8H2,1-4H3
InChIKeyGYLLIPKUHQIXGF-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 129077166
tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968678
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl (2S)-5-bromo-2-(2-methoxyacetyl)-2,3-dihydroindole-1-carboxylate
CID 11164566
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 171062812
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (CID 175968732) is tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is COCC1c2ccc(Br)cc2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is GYLLIPKUHQIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(19)17-12(8-20-4)10-6-5-9(16)7-11(10)13(17)18/h5-7,12H,8H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 175968732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).