N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide

C16H25N3O4 — CID 119608591

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
SMILESCC(C)C(C)(CN)NC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C16H25N3O4/c1-8(2)16(3,7-17)18-11(20)6-19-14(21)12-9-4-5-10(23-9)13(12)15(19)22/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,20)
InChIKeyWIRJKNORNABCKA-UHFFFAOYSA-N
MW323.39 g/mol
LogP-0.36
Rot. Bonds5

About N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide

N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide (PubChem CID 119608591) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
PubChem CID119608591
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
SMILESCC(C)C(C)(CN)NC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C16H25N3O4/c1-8(2)16(3,7-17)18-11(20)6-19-14(21)12-9-4-5-10(23-9)13(12)15(19)22/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,20)
InChIKeyWIRJKNORNABCKA-UHFFFAOYSA-N
XLogP-0.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide (CID 119608591) is N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide is CC(C)C(C)(CN)NC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide?
The InChIKey is WIRJKNORNABCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-8(2)16(3,7-17)18-11(20)6-19-14(21)12-9-4-5-10(23-9)13(12)15(19)22/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,20).
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide has a molecular weight of 323.39 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide is sourced from PubChem (CID 119608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).