2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide

C12H22N2O2 — CID 131647491

IUPAC2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC1CCC[C@@H]2CNC[C@H]12
InChIInChI=1S/C12H22N2O2/c1-14(2)12(15)8-16-11-5-3-4-9-6-13-7-10(9)11/h9-11,13H,3-8H2,1-2H3/t9-,10+,11?/m1/s1
InChIKeyPYGRBNIOVWDYHT-JKIOLJMWSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds3

About 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide

2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide (PubChem CID 131647491) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide
PubChem CID131647491
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC1CCC[C@@H]2CNC[C@H]12
InChIInChI=1S/C12H22N2O2/c1-14(2)12(15)8-16-11-5-3-4-9-6-13-7-10(9)11/h9-11,13H,3-8H2,1-2H3/t9-,10+,11?/m1/s1
InChIKeyPYGRBNIOVWDYHT-JKIOLJMWSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide (CID 131647491) is 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)COC1CCC[C@@H]2CNC[C@H]12.
What is the InChIKey of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is PYGRBNIOVWDYHT-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14(2)12(15)8-16-11-5-3-4-9-6-13-7-10(9)11/h9-11,13H,3-8H2,1-2H3/t9-,10+,11?/m1/s1.
What are the key properties of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide?
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 226.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 131647491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).