(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C12H23N — CID 58968201

IUPAC(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)(C)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H23N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyZAKJIOPHISCLFP-PHIMTYICSA-N
MW181.32 g/mol
LogP2.91
Rot. Bonds

About (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 58968201) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID58968201
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)(C)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H23N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h10-11H,4-9H2,1-3H3/t10-,11+
InChIKeyZAKJIOPHISCLFP-PHIMTYICSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 58968201) is (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC(C)(C)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is ZAKJIOPHISCLFP-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h10-11H,4-9H2,1-3H3/t10-,11+.
What are the key properties of (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 181.32 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 58968201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).