(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

C31H60N2 — CID 159306478

IUPAC(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
SMILESCC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C.CC(C)(C)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H31N.C15H29N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-14(2,3)13-10-11-8-7-9-12(11)16(13)15(4,5)6/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3/t12-,13-,14-;11-,12-,13-/m00/s1
InChIKeyLBZCJOIQMFPZLF-ZBCLICGJSA-N
MW460.84 g/mol
LogP8.54
Rot. Bonds

About (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

(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 (PubChem CID 159306478) has the molecular formula C31H60N2 and a molecular weight of 460.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159306478
Molecular FormulaC31H60N2
Molecular Weight460.84 g/mol
Exact Mass460.48
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C.CC(C)(C)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C
InChIInChI=1S/C16H31N.C15H29N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-14(2,3)13-10-11-8-7-9-12(11)16(13)15(4,5)6/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3/t12-,13-,14-;11-,12-,13-/m00/s1
InChIKeyLBZCJOIQMFPZLF-ZBCLICGJSA-N
XLogP8.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
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
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
1-tert-butyl-2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
CID 174212146
(3aR,7R,7aS,8aR)-7-methyl-1,2,3,3a,5,6,7,7a,8,8a-decahydrocyclopenta[b]pyrrolizine
CID 99943828
1,2-ditert-butylcyclobutane;1,2-ditert-butylcyclohexane;1,3-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161413124

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(C)(C)C.CC(C)(C)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is LBZCJOIQMFPZLF-ZBCLICGJSA-N. The full InChI is InChI=1S/C16H31N.C15H29N/c1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-14(2,3)13-10-11-8-7-9-12(11)16(13)15(4,5)6/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3/t12-,13-,14-;11-,12-,13-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.84 g/mol, XLogP of 8.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159306478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).