2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane

C141H256N12O5 — CID 165100761

About 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane

2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane (PubChem CID 165100761) has the molecular formula C141H256N12O5 and a molecular weight of 2199.68 g/mol. Its IUPAC name is 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane.

Molecular Properties

• Compound Name: 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane
• PubChem CID: 165100761
• Molecular Formula: C141H256N12O5
• Molecular Weight: 2199.68 g/mol
• Exact Mass: 2198.01
• IUPAC Name: 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane
• SMILES: C.CC(C)(C)C1(C(C)(C)C)CNc2ccccc21.CC(C)(C)C1(C(C)(C)C)COc2ccccc2O1.CC(C)(C)C1CC2COCCN2C1.CC(C)(C)C1NCC2CCCC21.CC(C)(C)C1OC2CCCC21.CC(C)(C)N1CC(=O)N2CCCC2C1.CC(C)(C)N1CC2=C(CCC2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CCC2CC2C1.CC(C)(C)N1CCC2CCC2C1.CC(C)(C)N1CCCC2CCCC2C1.CC(C)(C)N1CCN2CCCC2C1
• InChI: InChI=1S/C16H25N.C16H24O2.C13H25N.C11H20N2O.C11H22N2.C11H21NO.C11H21N.C11H19N.C11H21N.C10H19N.C10H18O.C9H17N.CH4/c1-14(2,3)16(15(4,5)6)11-17-13-10-8-7-9-12(13)16;1-14(2,3)16(15(4,5)6)11-17-12-9-7-8-10-13(12)18-16;1-13(2,3)14-9-5-8-11-6-4-7-12(11)10-14;1-11(2,3)12-7-9-5-4-6-13(9)10(14)8-12;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-11(2,3)9-6-10-8-13-5-4-12(10)7-9;1-11(2,3)12-7-6-9-4-5-10(9)8-12;1-11(2,3)12-7-9-5-4-6-10(9)8-12;1-11(2,3)10-9-6-4-5-8(9)7-12-10;1-10(2,3)11-5-4-8-6-9(8)7-11;1-10(2,3)9-7-5-4-6-8(7)11-9;1-9(2,3)10-5-7-4-8(7)6-10;/h7-10,17H,11H2,1-6H3;7-10H,11H2,1-6H3;11-12H,4-10H2,1-3H3;9H,4-8H2,1-3H3;10H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3;8-10,12H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;1H4
• InChIKey: YGWUMKRZIRFMPT-UHFFFAOYSA-N
• XLogP: 31.06
• TPSA: 110.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.68
LogP ≤ 5	31.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane?

The IUPAC name of 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane (CID 165100761) is 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane.

What is the SMILES notation for 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane?

The canonical SMILES for 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane is C.CC(C)(C)C1(C(C)(C)C)CNc2ccccc21.CC(C)(C)C1(C(C)(C)C)COc2ccccc2O1.CC(C)(C)C1CC2COCCN2C1.CC(C)(C)C1NCC2CCCC21.CC(C)(C)C1OC2CCCC21.CC(C)(C)N1CC(=O)N2CCCC2C1.CC(C)(C)N1CC2=C(CCC2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CCC2CC2C1.CC(C)(C)N1CCC2CCC2C1.CC(C)(C)N1CCCC2CCCC2C1.CC(C)(C)N1CCN2CCCC2C1.

What is the InChIKey of 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane?

The InChIKey is YGWUMKRZIRFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C16H24O2.C13H25N.C11H20N2O.C11H22N2.C11H21NO.C11H21N.C11H19N.C11H21N.C10H19N.C10H18O.C9H17N.CH4/c1-14(2,3)16(15(4,5)6)11-17-13-10-8-7-9-12(13)16;1-14(2,3)16(15(4,5)6)11-17-12-9-7-8-10-13(12)18-16;1-13(2,3)14-9-5-8-11-6-4-7-12(11)10-14;1-11(2,3)12-7-9-5-4-6-13(9)10(14)8-12;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-11(2,3)9-6-10-8-13-5-4-12(10)7-9;1-11(2,3)12-7-6-9-4-5-10(9)8-12;1-11(2,3)12-7-9-5-4-6-10(9)8-12;1-11(2,3)10-9-6-4-5-8(9)7-12-10;1-10(2,3)11-5-4-8-6-9(8)7-11;1-10(2,3)9-7-5-4-6-8(7)11-9;1-9(2,3)10-5-7-4-8(7)6-10;/h7-10,17H,11H2,1-6H3;7-10H,11H2,1-6H3;11-12H,4-10H2,1-3H3;9H,4-8H2,1-3H3;10H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3;8-10,12H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;1H4.

What are the key properties of 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane?

2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane has a molecular weight of 2199.68 g/mol, XLogP of 31.06, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]azepine;3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;7-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;3-tert-butyl-3-azabicyclo[4.1.0]heptane;3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-3-azabicyclo[4.2.0]octane;7-tert-butyl-6-oxabicyclo[3.2.0]heptane;2-tert-butyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole;3,3-ditert-butyl-2H-1,4-benzodioxine;3,3-ditert-butyl-1,2-dihydroindole;methane is sourced from PubChem (CID 165100761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).