(1R)-1,2-ditert-butyl-1,3-dihydroisoindole

C16H25N — CID 146435754

IUPAC(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
SMILESCC(C)(C)[C@@H]1c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C16H25N/c1-15(2,3)14-13-10-8-7-9-12(13)11-17(14)16(4,5)6/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyWBQOESBXEBDFNN-AWEZNQCLSA-N
MW231.38 g/mol
LogP4.39
Rot. Bonds

About (1R)-1,2-ditert-butyl-1,3-dihydroisoindole

(1R)-1,2-ditert-butyl-1,3-dihydroisoindole (PubChem CID 146435754) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1R)-1,2-ditert-butyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
PubChem CID146435754
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
SMILESCC(C)(C)[C@@H]1c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C16H25N/c1-15(2,3)14-13-10-8-7-9-12(13)11-17(14)16(4,5)6/h7-10,14H,11H2,1-6H3/t14-/m0/s1
InChIKeyWBQOESBXEBDFNN-AWEZNQCLSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,2-ditert-butyl-1,3-dihydroisoindole?
The IUPAC name of (1R)-1,2-ditert-butyl-1,3-dihydroisoindole (CID 146435754) is (1R)-1,2-ditert-butyl-1,3-dihydroisoindole.
What is the SMILES notation for (1R)-1,2-ditert-butyl-1,3-dihydroisoindole?
The canonical SMILES for (1R)-1,2-ditert-butyl-1,3-dihydroisoindole is CC(C)(C)[C@@H]1c2ccccc2CN1C(C)(C)C.
What is the InChIKey of (1R)-1,2-ditert-butyl-1,3-dihydroisoindole?
The InChIKey is WBQOESBXEBDFNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N/c1-15(2,3)14-13-10-8-7-9-12(13)11-17(14)16(4,5)6/h7-10,14H,11H2,1-6H3/t14-/m0/s1.
What are the key properties of (1R)-1,2-ditert-butyl-1,3-dihydroisoindole?
(1R)-1,2-ditert-butyl-1,3-dihydroisoindole has a molecular weight of 231.38 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,2-ditert-butyl-1,3-dihydroisoindole is sourced from PubChem (CID 146435754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).