2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide

C14H19N3O4 — CID 7952014

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19N3O4/c1-8(2)15-14(21)16-11(18)7-17-12(19)9-5-3-4-6-10(9)13(17)20/h3-4,8-10H,5-7H2,1-2H3,(H2,15,16,18,21)/t9-,10+
InChIKeyCEFRPZPNNFZOSU-AOOOYVTPSA-N
MW293.32 g/mol
LogP0.17
Rot. Bonds3

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 7952014) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID7952014
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C14H19N3O4/c1-8(2)15-14(21)16-11(18)7-17-12(19)9-5-3-4-6-10(9)13(17)20/h3-4,8-10H,5-7H2,1-2H3,(H2,15,16,18,21)/t9-,10+
InChIKeyCEFRPZPNNFZOSU-AOOOYVTPSA-N
XLogP0.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7952220
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46671758
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(tert-butylcarbamoyl)acetamide
CID 7952001
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propylcarbamoyl)acetamide
CID 7952223
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 7951962
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 2649006
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 7952014) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is CEFRPZPNNFZOSU-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)15-14(21)16-11(18)7-17-12(19)9-5-3-4-6-10(9)13(17)20/h3-4,8-10H,5-7H2,1-2H3,(H2,15,16,18,21)/t9-,10+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 293.32 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 7952014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).