[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium

C16H28N3O3+ — CID 11938519

IUPAC[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C16H27N3O3/c1-16(2,3)17-13(20)9-18(4)10-19-14(21)11-7-5-6-8-12(11)15(19)22/h11-12H,5-10H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1
InChIKeyZKIMPYSSBQJMHJ-RYUDHWBXSA-O
MW310.42 g/mol
LogP-0.45
Rot. Bonds4

About [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium

[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (PubChem CID 11938519) has the molecular formula C16H28N3O3+ and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
PubChem CID11938519
Molecular FormulaC16H28N3O3+
Molecular Weight310.42 g/mol
Exact Mass310.21
IUPAC Name[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C16H27N3O3/c1-16(2,3)17-13(20)9-18(4)10-19-14(21)11-7-5-6-8-12(11)15(19)22/h11-12H,5-10H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1
InChIKeyZKIMPYSSBQJMHJ-RYUDHWBXSA-O
XLogP-0.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-methyl-2,3-dioxoindol-1-yl)methyl]azanium
CID 9281123
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7902281
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2539303
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2539309
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8766762
N-tert-butyl-2-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]acetamide
CID 79548763
N-tert-butyl-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800012
N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide
CID 91704342
[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911380
[2-(tert-butylamino)-2-oxoethyl]-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-methylazanium
CID 8768274
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 7480397

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (CID 11938519) is [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)NC(C)(C)C)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The InChIKey is ZKIMPYSSBQJMHJ-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)17-13(20)9-18(4)10-19-14(21)11-7-5-6-8-12(11)15(19)22/h11-12H,5-10H2,1-4H3,(H,17,20)/p+1/t11-,12-/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium has a molecular weight of 310.42 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11938519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).