(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine

C25H52N2 — CID 160542992

IUPAC(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine
SMILESC.CC.CC(C)(C)C1[C@@H]2CCC[C@H]1C2.CN1CC2(CCC2)C1.CN1CCC1
InChIInChI=1S/C11H20.C7H13N.C4H9N.C2H6.CH4/c1-11(2,3)10-8-5-4-6-9(10)7-8;1-8-5-7(6-8)3-2-4-7;1-5-3-2-4-5;1-2;/h8-10H,4-7H2,1-3H3;2-6H2,1H3;2-4H2,1H3;1-2H3;1H4/t8-,9+,10?;;;;
InChIKeyQXARFHOPKGYTCJ-QSZKGXTESA-N
MW380.71 g/mol
LogP6.55
Rot. Bonds

About (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine

(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine (PubChem CID 160542992) has the molecular formula C25H52N2 and a molecular weight of 380.71 g/mol. Its IUPAC name is (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine.

Molecular Properties

Compound Name(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine
PubChem CID160542992
Molecular FormulaC25H52N2
Molecular Weight380.71 g/mol
Exact Mass380.41
IUPAC Name(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine
SMILESC.CC.CC(C)(C)C1[C@@H]2CCC[C@H]1C2.CN1CC2(CCC2)C1.CN1CCC1
InChIInChI=1S/C11H20.C7H13N.C4H9N.C2H6.CH4/c1-11(2,3)10-8-5-4-6-9(10)7-8;1-8-5-7(6-8)3-2-4-7;1-5-3-2-4-5;1-2;/h8-10H,4-7H2,1-3H3;2-6H2,1H3;2-4H2,1H3;1-2H3;1H4/t8-,9+,10?;;;;
InChIKeyQXARFHOPKGYTCJ-QSZKGXTESA-N
XLogP6.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine with MolForge

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Related Compounds

(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane
CID 159774556
2-methyl-2-azaspiro[3.3]heptane
CID 22975634
ethane;2-methyl-2-azaspiro[3.6]decane
CID 90761663
5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
2,8-dimethyl-2,8-diazaspiro[4.5]decane;bis(2,9-dimethyl-2,9-diazaspiro[4.5]decane);2,7-dimethyl-2,7-diazaspiro[3.5]nonane;2,9-dimethyl-2,9-diazaspiro[5.5]undecane
CID 161419496
ethane;6-methyl-2-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane
CID 171786053
azetidin-1-yl-(2-methyl-2-azaspiro[3.5]nonan-7-yl)methanone;ethane
CID 145047717
2,7-dimethyl-2,7-diazaspiro[4.4]nonane;ethane
CID 144510455
2-methyl-7-[2-(1-methylpiperidin-4-yl)ethyl]-2,7-diazaspiro[3.5]nonane
CID 169319615
2-(1-tert-butylpiperidin-4-yl)-7-methyl-2,7-diazaspiro[3.5]nonane
CID 168769171
2,7-dimethyl-2,7-diazaspiro[3.4]octane;ethane
CID 143122018

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine?
The IUPAC name of (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine (CID 160542992) is (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine.
What is the SMILES notation for (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine?
The canonical SMILES for (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine is C.CC.CC(C)(C)C1[C@@H]2CCC[C@H]1C2.CN1CC2(CCC2)C1.CN1CCC1.
What is the InChIKey of (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine?
The InChIKey is QXARFHOPKGYTCJ-QSZKGXTESA-N. The full InChI is InChI=1S/C11H20.C7H13N.C4H9N.C2H6.CH4/c1-11(2,3)10-8-5-4-6-9(10)7-8;1-8-5-7(6-8)3-2-4-7;1-5-3-2-4-5;1-2;/h8-10H,4-7H2,1-3H3;2-6H2,1H3;2-4H2,1H3;1-2H3;1H4/t8-,9+,10?;;;;.
What are the key properties of (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine?
(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine has a molecular weight of 380.71 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine is sourced from PubChem (CID 160542992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).