2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate

C21H25N3O6 — CID 174183186

IUPAC2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate
SMILESC=C1CCC(N2C(=O)c3cccc(OCCCC(=O)OC(C)(C)N)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6/c1-12-9-10-14(18(26)23-12)24-19(27)13-6-4-7-15(17(13)20(24)28)29-11-5-8-16(25)30-21(2,3)22/h4,6-7,14H,1,5,8-11,22H2,2-3H3,(H,23,26)
InChIKeyZNJRZZGBJNROKX-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.47
Rot. Bonds7

About 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate

2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate (PubChem CID 174183186) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate.

Molecular Properties

Compound Name2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate
PubChem CID174183186
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate
SMILESC=C1CCC(N2C(=O)c3cccc(OCCCC(=O)OC(C)(C)N)c3C2=O)C(=O)N1
InChIInChI=1S/C21H25N3O6/c1-12-9-10-14(18(26)23-12)24-19(27)13-6-4-7-15(17(13)20(24)28)29-11-5-8-16(25)30-21(2,3)22/h4,6-7,14H,1,5,8-11,22H2,2-3H3,(H,23,26)
InChIKeyZNJRZZGBJNROKX-UHFFFAOYSA-N
XLogP1.47
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptoxy]propanoate
CID 166007620
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
CID 166007652
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 167677444
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]butanoate
CID 157246096
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidine-1-carboxylate
CID 170701502
4-(2-aminoethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 135157128
tert-butyl 3-[2-(2-bromoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoate;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione
CID 165103372

Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate?
The IUPAC name of 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate (CID 174183186) is 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate.
What is the SMILES notation for 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate?
The canonical SMILES for 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate is C=C1CCC(N2C(=O)c3cccc(OCCCC(=O)OC(C)(C)N)c3C2=O)C(=O)N1.
What is the InChIKey of 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate?
The InChIKey is ZNJRZZGBJNROKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-12-9-10-14(18(26)23-12)24-19(27)13-6-4-7-15(17(13)20(24)28)29-11-5-8-16(25)30-21(2,3)22/h4,6-7,14H,1,5,8-11,22H2,2-3H3,(H,23,26).
What are the key properties of 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate?
2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate has a molecular weight of 415.45 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-yl 4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoate is sourced from PubChem (CID 174183186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).