3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide

C16H24N2O3 — CID 133249974

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
SMILESCC(C)C(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H24N2O3/c1-10(2)11(3)17-14(19)8-9-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-5,10-13H,6-9H2,1-3H3,(H,17,19)/t11?,12-,13+
InChIKeyBSHUDLJJSSGPMF-YHWZYXNKSA-N
MW292.38 g/mol
LogP1.49
Rot. Bonds5

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide (PubChem CID 133249974) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
PubChem CID133249974
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
SMILESCC(C)C(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H24N2O3/c1-10(2)11(3)17-14(19)8-9-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-5,10-13H,6-9H2,1-3H3,(H,17,19)/t11?,12-,13+
InChIKeyBSHUDLJJSSGPMF-YHWZYXNKSA-N
XLogP1.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.49
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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Related Compounds

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 8500657
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 99941505
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 94623508
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132655559
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2047047
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide (CID 133249974) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide is CC(C)C(C)NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide?
The InChIKey is BSHUDLJJSSGPMF-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)11(3)17-14(19)8-9-18-15(20)12-6-4-5-7-13(12)16(18)21/h4-5,10-13H,6-9H2,1-3H3,(H,17,19)/t11?,12-,13+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide has a molecular weight of 292.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 133249974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).