ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate

C19H25NO6 — CID 178110042

IUPACditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
SMILESCOc1ccc2c(c1C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H25NO6/c1-18(2,3)25-16(22)14-12-10-20(17(23)26-19(4,5)6)15(21)11(12)8-9-13(14)24-7/h8-9H,10H2,1-7H3
InChIKeyJHESHHLHECXCFZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.54
Rot. Bonds2

About ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate

ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate (PubChem CID 178110042) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
PubChem CID178110042
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nameditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
SMILESCOc1ccc2c(c1C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H25NO6/c1-18(2,3)25-16(22)14-12-10-20(17(23)26-19(4,5)6)15(21)11(12)8-9-13(14)24-7/h8-9H,10H2,1-7H3
InChIKeyJHESHHLHECXCFZ-UHFFFAOYSA-N
XLogP3.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
methyl 6,7-dimethoxy-3-oxo-1H-isoindole-2-carboxylate
CID 76847782
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
6-O-tert-butyl 2-O-methyl 4-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridine-2,6-dicarboxylate;ethane
CID 145428718
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate?
The IUPAC name of ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate (CID 178110042) is ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate?
The canonical SMILES for ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate is COc1ccc2c(c1C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate?
The InChIKey is JHESHHLHECXCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-18(2,3)25-16(22)14-12-10-20(17(23)26-19(4,5)6)15(21)11(12)8-9-13(14)24-7/h8-9H,10H2,1-7H3.
What are the key properties of ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate?
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate is sourced from PubChem (CID 178110042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).