(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane

C13H25NO — CID 177267260

IUPAC(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCC(C)N1C[C@H]2OC[C@@H]1CC2C(C)(C)C
InChIInChI=1S/C13H25NO/c1-9(2)14-7-12-11(13(3,4)5)6-10(14)8-15-12/h9-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1
InChIKeyFBMOGMJKAHSKAK-ASKATJPDSA-N
MW211.35 g/mol
LogP2.53
Rot. Bonds1

About (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane

(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane (PubChem CID 177267260) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
PubChem CID177267260
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCC(C)N1C[C@H]2OC[C@@H]1CC2C(C)(C)C
InChIInChI=1S/C13H25NO/c1-9(2)14-7-12-11(13(3,4)5)6-10(14)8-15-12/h9-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1
InChIKeyFBMOGMJKAHSKAK-ASKATJPDSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

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
2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
CID 90134284
3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164706309
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 170122043
2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 155634444
2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 18731886
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
(2R)-2-ethyl-1-propan-2-ylaziridine
CID 59459524
6-propan-2-yl-6-azabicyclo[3.2.1]octan-2-ol
CID 117050678
(1R,4R)-5-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
CID 170383307
5-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
CID 130224407
2-tert-butyl-1-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 175613615

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane (CID 177267260) is (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane is CC(C)N1C[C@H]2OC[C@@H]1CC2C(C)(C)C.
What is the InChIKey of (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane?
The InChIKey is FBMOGMJKAHSKAK-ASKATJPDSA-N. The full InChI is InChI=1S/C13H25NO/c1-9(2)14-7-12-11(13(3,4)5)6-10(14)8-15-12/h9-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1.
What are the key properties of (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane?
(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane has a molecular weight of 211.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane is sourced from PubChem (CID 177267260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).