3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

C12H23NO — CID 164706309

IUPAC3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)N1CC2CC1C(C(C)(C)C)O2
InChIInChI=1S/C12H23NO/c1-8(2)13-7-9-6-10(13)11(14-9)12(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyOAIIACVPUVQSSS-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.28
Rot. Bonds1

About 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164706309) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164706309
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)N1CC2CC1C(C(C)(C)C)O2
InChIInChI=1S/C12H23NO/c1-8(2)13-7-9-6-10(13)11(14-9)12(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyOAIIACVPUVQSSS-UHFFFAOYSA-N
XLogP2.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
CID 177267260
6-propan-2-yl-6-azatricyclo[3.2.1.02,4]octane
CID 171591162
2-tert-butyl-1-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 175613615
2-tert-butyl-4-ethyl-1-propan-2-ylpyrrolidine
CID 89132122
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
3,6-di(propan-2-yl)-6-azabicyclo[3.2.0]heptane
CID 171046370
2-propan-2-yl-2-azabicyclo[2.2.1]heptan-6-amine
CID 129231151
(1R,4R)-N-methyl-2-propan-2-yl-2-azabicyclo[2.1.1]hexan-5-amine
CID 172546338
(1S,6R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-6-amine
CID 155648652
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
CID 167360220
(2R)-2-ethyl-1-propan-2-ylaziridine
CID 59459524

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164706309) is 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)N1CC2CC1C(C(C)(C)C)O2.
What is the InChIKey of 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OAIIACVPUVQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-8(2)13-7-9-6-10(13)11(14-9)12(3,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 197.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164706309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).