(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole

C12H17N — CID 139332278

IUPAC(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)[C@H]1NCc2ccccc21
InChIInChI=1S/C12H17N/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11/h4-7,11,13H,8H2,1-3H3/t11-/m0/s1
InChIKeyKWUMTYTVQBXPHT-NSHDSACASA-N
MW175.28 g/mol
LogP2.88
Rot. Bonds

About (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole

(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole (PubChem CID 139332278) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
PubChem CID139332278
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)[C@H]1NCc2ccccc21
InChIInChI=1S/C12H17N/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11/h4-7,11,13H,8H2,1-3H3/t11-/m0/s1
InChIKeyKWUMTYTVQBXPHT-NSHDSACASA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 64689582
3-(2,3-dihydro-1H-isoindol-1-yl)pentan-3-ol
CID 65041986
2-(2,3-dihydro-1H-isoindol-1-yl)-3-methoxy-3-methylbutan-2-ol
CID 114228337
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 10487896
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
4-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 58837525
(1S)-1-fluoro-2,3-dihydro-1H-isoindole
CID 97110854
1-(1-fluoro-1-piperidin-3-ylethyl)-2,3-dihydro-1H-isoindole
CID 112564983
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
(1aR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]isoquinoline
CID 135278031

Frequently Asked Questions

What is the IUPAC name of (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole?
The IUPAC name of (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole (CID 139332278) is (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole is CC(C)(C)[C@H]1NCc2ccccc21.
What is the InChIKey of (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole?
The InChIKey is KWUMTYTVQBXPHT-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N/c1-12(2,3)11-10-7-5-4-6-9(10)8-13-11/h4-7,11,13H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole?
(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole has a molecular weight of 175.28 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-tert-butyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 139332278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).