4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide

C15H22N2O4 — CID 8817595

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H22N2O4/c1-21-10-8-16-13(18)7-4-9-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,11-12H,4-10H2,1H3,(H,16,18)/t11-,12-/m1/s1
InChIKeyBJKLRAYMKCQGJK-VXGBXAGGSA-N
MW294.35 g/mol
LogP0.48
Rot. Bonds7

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide (PubChem CID 8817595) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
PubChem CID8817595
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H22N2O4/c1-21-10-8-16-13(18)7-4-9-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,11-12H,4-10H2,1H3,(H,16,18)/t11-,12-/m1/s1
InChIKeyBJKLRAYMKCQGJK-VXGBXAGGSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)butanamide
CID 8835248
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)butanamide
CID 8835222
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-enylbutanamide
CID 8817663
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-(2-methoxyethyl)benzamide
CID 19916413
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethoxyphenyl)butanamide
CID 8835295
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)butanamide
CID 8817000
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
CID 8835283
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide (CID 8817595) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide?
The InChIKey is BJKLRAYMKCQGJK-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-10-8-16-13(18)7-4-9-17-14(19)11-5-2-3-6-12(11)15(17)20/h2-3,11-12H,4-10H2,1H3,(H,16,18)/t11-,12-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide has a molecular weight of 294.35 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 8817595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).