2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide

C15H22N2O3 — CID 3557694

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-16-13(18)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-4,10-12H,5-9H2,1-2H3,(H,16,18)
InChIKeyZRRQMJAKINSRRX-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.10
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 3557694) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
PubChem CID3557694
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-16-13(18)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-4,10-12H,5-9H2,1-2H3,(H,16,18)
InChIKeyZRRQMJAKINSRRX-UHFFFAOYSA-N
XLogP1.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide (CID 3557694) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is ZRRQMJAKINSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-8-16-13(18)9-17-14(19)11-5-3-4-6-12(11)15(17)20/h3-4,10-12H,5-9H2,1-2H3,(H,16,18).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 278.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3557694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).