3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]

C13H22N2O — CID 25000383

IUPAC3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
SMILESCC(C)CC1=NOC2(C1)CN1CCC2CC1
InChIInChI=1S/C13H22N2O/c1-10(2)7-12-8-13(16-14-12)9-15-5-3-11(13)4-6-15/h10-11H,3-9H2,1-2H3
InChIKeyUNTDKDYHMAGBGB-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.27
Rot. Bonds2

About 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]

3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole] (PubChem CID 25000383) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole].

Molecular Properties

Compound Name3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
PubChem CID25000383
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
SMILESCC(C)CC1=NOC2(C1)CN1CCC2CC1
InChIInChI=1S/C13H22N2O/c1-10(2)7-12-8-13(16-14-12)9-15-5-3-11(13)4-6-15/h10-11H,3-9H2,1-2H3
InChIKeyUNTDKDYHMAGBGB-UHFFFAOYSA-N
XLogP2.27
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]
CID 56649605
5-methyl-3-(2-methylpropyl)-4H-1,2-oxazole-5-carboxylic acid
CID 102725137
(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 87125654
2-prop-2-ynylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999432
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
CID 76965955
3-propan-2-ylsulfanyl-1-azabicyclo[2.2.2]octane-3-thiol
CID 126761961
N-methylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-imine
CID 137095060
2-phenylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999434
(5R)-3-(5-propan-2-ylfuran-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 142084309
(3R)-2'-(pyridin-2-ylmethyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 58081871
2-deuterio-2-(trideuteriomethyl)spiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 71434172
(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
CID 91810606

Frequently Asked Questions

What is the IUPAC name of 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]?
The IUPAC name of 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole] (CID 25000383) is 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole].
What is the SMILES notation for 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]?
The canonical SMILES for 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole] is CC(C)CC1=NOC2(C1)CN1CCC2CC1.
What is the InChIKey of 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]?
The InChIKey is UNTDKDYHMAGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(2)7-12-8-13(16-14-12)9-15-5-3-11(13)4-6-15/h10-11H,3-9H2,1-2H3.
What are the key properties of 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]?
3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole] has a molecular weight of 222.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole] is sourced from PubChem (CID 25000383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).