tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate

C17H22N2O4 — CID 177238886

IUPACtert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(N3CCOCC3=O)cc2C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)18-9-12-4-5-14(8-13(12)10-18)19-6-7-22-11-15(19)20/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyRQSWPAGTQJKLFU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238886) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238886
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(N3CCOCC3=O)cc2C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)18-9-12-4-5-14(8-13(12)10-18)19-6-7-22-11-15(19)20/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyRQSWPAGTQJKLFU-UHFFFAOYSA-N
XLogP2.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168687211
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
4-(3-acetyl-4-aminophenyl)morpholin-3-one
CID 53417687
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
CID 126705572
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
CID 142946530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate (CID 177238886) is tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(N3CCOCC3=O)cc2C1.
What is the InChIKey of tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RQSWPAGTQJKLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)18-9-12-4-5-14(8-13(12)10-18)19-6-7-22-11-15(19)20/h4-5,8H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).