2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol

C12H23NO — CID 130689706

IUPAC2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H23NO/c1-12(2,9-14)13-7-10-5-3-4-6-11(10)8-13/h10-11,14H,3-9H2,1-2H3/t10-,11+
InChIKeyZZPSEQQIBIRVBB-PHIMTYICSA-N
MW197.32 g/mol
LogP1.88
Rot. Bonds2

About 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol

2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol (PubChem CID 130689706) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol
PubChem CID130689706
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H23NO/c1-12(2,9-14)13-7-10-5-3-4-6-11(10)8-13/h10-11,14H,3-9H2,1-2H3/t10-,11+
InChIKeyZZPSEQQIBIRVBB-PHIMTYICSA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol (CID 130689706) is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol is CC(C)(CO)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol?
The InChIKey is ZZPSEQQIBIRVBB-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,9-14)13-7-10-5-3-4-6-11(10)8-13/h10-11,14H,3-9H2,1-2H3/t10-,11+.
What are the key properties of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol?
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 130689706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).