[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C22H28N2O6 — CID 2590353

IUPAC[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2C1=O
InChIInChI=1S/C22H28N2O6/c1-13(2)7-8-24-20(26)17-6-5-16(9-18(17)21(24)27)22(28)29-12-19(25)23-10-14(3)30-15(4)11-23/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+
InChIKeyMIWCQUVPZAHHGJ-GASCZTMLSA-N
MW416.47 g/mol
LogP2.12
Rot. Bonds6

About [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2590353) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2590353
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2C1=O
InChIInChI=1S/C22H28N2O6/c1-13(2)7-8-24-20(26)17-6-5-16(9-18(17)21(24)27)22(28)29-12-19(25)23-10-14(3)30-15(4)11-23/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+
InChIKeyMIWCQUVPZAHHGJ-GASCZTMLSA-N
XLogP2.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2410518
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 41094033
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 5024243
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503173
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7211081
4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187624
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590307
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42901734

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 2590353) is [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2C1=O.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MIWCQUVPZAHHGJ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-13(2)7-8-24-20(26)17-6-5-16(9-18(17)21(24)27)22(28)29-12-19(25)23-10-14(3)30-15(4)11-23/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2590353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).