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

C53H118N4O4 — CID 167672062

IUPAC3-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C1)O2.CC(C)(C)N1CC2CC1CO2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1CO2
InChIInChI=1S/C10H19NO.3C9H17NO.8C2H6/c1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)10-5-8-4-7(10)6-11-8;1-9(2,3)10-5-7-4-8(6-10)11-7;1-7(2)10-5-9-4-3-8(10)6-11-9;8*1-2/h8-9H,4-7H2,1-3H3;2*7-8H,4-6H2,1-3H3;7-9H,3-6H2,1-2H3;8*1-2H3
InChIKeyUGKUQRMVAURDKF-UHFFFAOYSA-N
MW875.55 g/mol
LogP13.63
Rot. Bonds1

About 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

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 (PubChem CID 167672062) has the molecular formula C53H118N4O4 and a molecular weight of 875.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167672062
Molecular FormulaC53H118N4O4
Molecular Weight875.55 g/mol
Exact Mass874.92
IUPAC Name3-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C1)O2.CC(C)(C)N1CC2CC1CO2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1CO2
InChIInChI=1S/C10H19NO.3C9H17NO.8C2H6/c1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)10-5-8-4-7(10)6-11-8;1-9(2,3)10-5-7-4-8(6-10)11-7;1-7(2)10-5-9-4-3-8(10)6-11-9;8*1-2/h8-9H,4-7H2,1-3H3;2*7-8H,4-6H2,1-3H3;7-9H,3-6H2,1-2H3;8*1-2H3
InChIKeyUGKUQRMVAURDKF-UHFFFAOYSA-N
XLogP13.63
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.55
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59134770
8-tert-butyl-2-methyl-2,8-diazaspiro[4.5]decane;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;(5R)-3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butyl-6-oxa-1-azaspiro[3.3]heptane;7-tert-butyl-2-oxa-7-azaspiro[3.5]nonane;7-methyl-2-propan-2-yl-2,7-diazaspiro[4.4]nonane
CID 163514745
N-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]butan-2-amine
CID 135134845
(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
CID 177267260
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanamine
CID 170122043
3-[2,5-dimethyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)hexan-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 167107609
(4R)-5-methyl-2-oxa-5-azabicyclo[2.2.2]octane
CID 58095492
3-tert-butyl-3-azabicyclo[3.1.0]hexane;3-[(1R,5S)-6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-ol;(1R,5S)-6-tert-butyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane;3-tert-butyl-1-(oxetan-3-yl)azetidine;1-propan-2-ylazetidine;(4S)-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 161087369
3-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164706309
1-tert-butylazetidine;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3-azabicyclo[3.2.1]octane;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 158818969
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)cyclohexan-1-ol
CID 130816288
(1S,4S)-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-5-amine
CID 167428243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2CC(C1)O2.CC(C)(C)N1CC2CC1CO2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1CO2.
What is the InChIKey of 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?
The InChIKey is UGKUQRMVAURDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.3C9H17NO.8C2H6/c1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-9(2,3)10-5-8-4-7(10)6-11-8;1-9(2,3)10-5-7-4-8(6-10)11-7;1-7(2)10-5-9-4-3-8(10)6-11-9;8*1-2/h8-9H,4-7H2,1-3H3;2*7-8H,4-6H2,1-3H3;7-9H,3-6H2,1-2H3;8*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 875.55 g/mol, XLogP of 13.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167672062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).