(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole

C16H31N — CID 59701515

IUPAC(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H31N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyFDCBATHZZQVHGY-IHRRRGAJSA-N
MW237.43 g/mol
LogP4.46
Rot. Bonds

About (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole

(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 59701515) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID59701515
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H31N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyFDCBATHZZQVHGY-IHRRRGAJSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731
1-[(2S,3aS,6aS)-1-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 58849893
1-tert-butyl-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 126658069
1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
CID 100964186
(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
2,3-ditert-butyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole
CID 58963061
5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole
CID 176747987
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
CID 126576784

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 59701515) is (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole is CC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C.
What is the InChIKey of (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is FDCBATHZZQVHGY-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H31N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6/h12-14H,7-11H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 237.43 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 59701515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).