tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole

C21H32N4O4 — CID 177238633

IUPACtert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole
SMILESCC.COc1cc2c(cc1NC=O)CN(C(=O)OC(C)(C)C)C2.Cn1ccnc1
InChIInChI=1S/C15H20N2O4.C4H6N2.C2H6/c1-15(2,3)21-14(19)17-7-10-5-12(16-9-18)13(20-4)6-11(10)8-17;1-6-3-2-5-4-6;1-2/h5-6,9H,7-8H2,1-4H3,(H,16,18);2-4H,1H3;1-2H3
InChIKeyLTSXBDFARXCZLI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole

tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole (PubChem CID 177238633) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole.

Molecular Properties

Compound Nametert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole
PubChem CID177238633
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole
SMILESCC.COc1cc2c(cc1NC=O)CN(C(=O)OC(C)(C)C)C2.Cn1ccnc1
InChIInChI=1S/C15H20N2O4.C4H6N2.C2H6/c1-15(2,3)21-14(19)17-7-10-5-12(16-9-18)13(20-4)6-11(10)8-17;1-6-3-2-5-4-6;1-2/h5-6,9H,7-8H2,1-4H3,(H,16,18);2-4H,1H3;1-2H3
InChIKeyLTSXBDFARXCZLI-UHFFFAOYSA-N
XLogP3.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 177238824
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl cyclopropanecarboxylate;ethane;1-methylimidazole
CID 162764253
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 5-ethoxy-6-[formyl(3-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 177239150
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
tert-butyl 6-[(3-hydroxypropylamino)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721797
tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177238959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole?
The IUPAC name of tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole (CID 177238633) is tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole.
What is the SMILES notation for tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole?
The canonical SMILES for tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole is CC.COc1cc2c(cc1NC=O)CN(C(=O)OC(C)(C)C)C2.Cn1ccnc1.
What is the InChIKey of tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole?
The InChIKey is LTSXBDFARXCZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C4H6N2.C2H6/c1-15(2,3)21-14(19)17-7-10-5-12(16-9-18)13(20-4)6-11(10)8-17;1-6-3-2-5-4-6;1-2/h5-6,9H,7-8H2,1-4H3,(H,16,18);2-4H,1H3;1-2H3.
What are the key properties of tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole?
tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole has a molecular weight of 404.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole is sourced from PubChem (CID 177238633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).