3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

C57H108N6O4 — CID 161087369

IUPAC3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CN(C2COC2)C1.CC(C)(C)C1[C@H]2CN(C3COC3)C[C@@H]12.CC(C)(C)C1[C@H]2CN(CCCO)C[C@@H]12.CC(C)(C)N1CC2CC2C1.CC(C)N1CC2C[C@H]1CO2.CC(C)N1CCC1
InChIInChI=1S/C12H21NO.C12H23NO.C10H19NO.C9H17N.C8H15NO.C6H13N/c1-12(2,3)11-9-4-13(5-10(9)11)8-6-14-7-8;1-12(2,3)11-9-7-13(5-4-6-14)8-10(9)11;1-10(2,3)8-4-11(5-8)9-6-12-7-9;1-9(2,3)10-5-7-4-8(7)6-10;1-6(2)9-4-8-3-7(9)5-10-8;1-6(2)7-4-3-5-7/h8-11H,4-7H2,1-3H3;9-11,14H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3;6H,3-5H2,1-2H3/t2*9-,10+,11?;;;7-,8?;/m....0./s1
InChIKeyUGRXDJJIZNPZRV-PPPMACEOSA-N
MW941.53 g/mol
LogP8.27
Rot. Bonds7

About 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 161087369) has the molecular formula C57H108N6O4 and a molecular weight of 941.53 g/mol. Its IUPAC name is 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID161087369
Molecular FormulaC57H108N6O4
Molecular Weight941.53 g/mol
Exact Mass940.84
IUPAC Name3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CN(C2COC2)C1.CC(C)(C)C1[C@H]2CN(C3COC3)C[C@@H]12.CC(C)(C)C1[C@H]2CN(CCCO)C[C@@H]12.CC(C)(C)N1CC2CC2C1.CC(C)N1CC2C[C@H]1CO2.CC(C)N1CCC1
InChIInChI=1S/C12H21NO.C12H23NO.C10H19NO.C9H17N.C8H15NO.C6H13N/c1-12(2,3)11-9-4-13(5-10(9)11)8-6-14-7-8;1-12(2,3)11-9-7-13(5-4-6-14)8-10(9)11;1-10(2,3)8-4-11(5-8)9-6-12-7-9;1-9(2,3)10-5-7-4-8(7)6-10;1-6(2)9-4-8-3-7(9)5-10-8;1-6(2)7-4-3-5-7/h8-11H,4-7H2,1-3H3;9-11,14H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3;6H,3-5H2,1-2H3/t2*9-,10+,11?;;;7-,8?;/m....0./s1
InChIKeyUGRXDJJIZNPZRV-PPPMACEOSA-N
XLogP8.27
TPSA67.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.53
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol
CID 121385798
2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166559649
5-(3-tert-butylazetidin-1-yl)pentan-1-ol
CID 107319643
7,9-ditert-butyl-3-oxa-7-azabicyclo[3.3.1]nonane
CID 166559685
3-tert-butyl-6-oxa-3-azabicyclo[3.1.1]heptane;5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;ethane;5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
CID 167672062
4-methyl-1-propan-2-ylimidazole;5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane;bis(1-propan-2-ylpiperidine)
CID 163434619
2-[4-(3-cyclopentylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45189829
2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;4-tert-butyl-2-methyl-1-propan-2-ylpiperazine;1-tert-butyl-4-(oxetan-3-yl)piperazine;1-tert-butyl-4-propan-2-ylpiperazine;1,4-ditert-butylpiperazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 158229285
3-tert-butyl-1-propylazetidine
CID 134337419
3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 123275553
5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane
CID 167292027

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 161087369) is 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)(C)C1CN(C2COC2)C1.CC(C)(C)C1[C@H]2CN(C3COC3)C[C@@H]12.CC(C)(C)C1[C@H]2CN(CCCO)C[C@@H]12.CC(C)(C)N1CC2CC2C1.CC(C)N1CC2C[C@H]1CO2.CC(C)N1CCC1.
What is the InChIKey of 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UGRXDJJIZNPZRV-PPPMACEOSA-N. The full InChI is InChI=1S/C12H21NO.C12H23NO.C10H19NO.C9H17N.C8H15NO.C6H13N/c1-12(2,3)11-9-4-13(5-10(9)11)8-6-14-7-8;1-12(2,3)11-9-7-13(5-4-6-14)8-10(9)11;1-10(2,3)8-4-11(5-8)9-6-12-7-9;1-9(2,3)10-5-7-4-8(7)6-10;1-6(2)9-4-8-3-7(9)5-10-8;1-6(2)7-4-3-5-7/h8-11H,4-7H2,1-3H3;9-11,14H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3;6H,3-5H2,1-2H3/t2*9-,10+,11?;;;7-,8?;/m....0./s1.
What are the key properties of 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 941.53 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 161087369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).