2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide

C12H18N2O3 — CID 7335027

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H18N2O3/c1-13(2)10(15)7-14-11(16)8-5-3-4-6-9(8)12(14)17/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyNFGOVNMMFBXTEP-DTORHVGOSA-N
MW238.29 g/mol
LogP0.25
Rot. Bonds2

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide (PubChem CID 7335027) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
PubChem CID7335027
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H18N2O3/c1-13(2)10(15)7-14-11(16)8-5-3-4-6-9(8)12(14)17/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyNFGOVNMMFBXTEP-DTORHVGOSA-N
XLogP0.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898
N-cyclopentyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 42923084
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
CID 7366160
N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 55360497
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 47012630
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 8023993
methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 55891032
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 51140706
2-[5-(dimethylamino)pentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 177117724

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide (CID 7335027) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide?
The InChIKey is NFGOVNMMFBXTEP-DTORHVGOSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13(2)10(15)7-14-11(16)8-5-3-4-6-9(8)12(14)17/h8-9H,3-7H2,1-2H3/t8-,9+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide has a molecular weight of 238.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 7335027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).