3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane

C55H105N5O — CID 163601733

IUPAC3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane
SMILESCC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2(CCCCC2)C1.CC(C)(C)N1CC2(CCOC2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CCC2(CCC2)CC1
InChIInChI=1S/2C12H23N.C11H21N.C10H19NO.C10H19N/c1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-9-12(10-13)7-5-4-6-8-12;1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-9(2,3)11-6-10(7-11)4-5-12-8-10;1-9(2,3)11-7-10(8-11)5-4-6-10/h2*4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyGYFSGSAOWBVZIP-UHFFFAOYSA-N
MW852.48 g/mol
LogP12.40
Rot. Bonds

About 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane

3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane (PubChem CID 163601733) has the molecular formula C55H105N5O and a molecular weight of 852.48 g/mol. Its IUPAC name is 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane
PubChem CID163601733
Molecular FormulaC55H105N5O
Molecular Weight852.48 g/mol
Exact Mass851.83
IUPAC Name3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane
SMILESCC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2(CCCCC2)C1.CC(C)(C)N1CC2(CCOC2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CCC2(CCC2)CC1
InChIInChI=1S/2C12H23N.C11H21N.C10H19NO.C10H19N/c1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-9-12(10-13)7-5-4-6-8-12;1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-9(2,3)11-6-10(7-11)4-5-12-8-10;1-9(2,3)11-7-10(8-11)5-4-6-10/h2*4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyGYFSGSAOWBVZIP-UHFFFAOYSA-N
XLogP12.40
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.48
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane (CID 163601733) is 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane is CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2(CCCCC2)C1.CC(C)(C)N1CC2(CCOC2)C1.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CCC2(CCC2)CC1.
What is the InChIKey of 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is GYFSGSAOWBVZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H23N.C11H21N.C10H19NO.C10H19N/c1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-9-12(10-13)7-5-4-6-8-12;1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-9(2,3)11-6-10(7-11)4-5-12-8-10;1-9(2,3)11-7-10(8-11)5-4-6-10/h2*4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane?
3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 852.48 g/mol, XLogP of 12.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-azabicyclo[3.2.1]octane;2-tert-butyl-2-azaspiro[3.3]heptane;2-tert-butyl-2-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;2-tert-butyl-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 163601733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).