tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate

C20H20BrNO3 — CID 131964031

IUPACtert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23/h4-10,12,17H,11H2,1-3H3
InChIKeyFSAPWVBSQCVVFI-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 131964031) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
PubChem CID131964031
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Nametert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23/h4-10,12,17H,11H2,1-3H3
InChIKeyFSAPWVBSQCVVFI-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 129077166
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 175410908
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171320622
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate (CID 131964031) is tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc(Br)cc2C1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is FSAPWVBSQCVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(24)22-17(11-13-7-5-4-6-8-13)16-12-14(21)9-10-15(16)18(22)23/h4-10,12,17H,11H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 131964031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).