tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate

C11H20N2O3 — CID 135396618

IUPACtert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C[C@@H]2N
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-9-8(12)4-7(13)6-15-9/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyGRGCZFOODJHYCQ-VGMNWLOBSA-N
MW228.29 g/mol
LogP0.72
Rot. Bonds

About tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate

tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate (PubChem CID 135396618) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
PubChem CID135396618
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C[C@@H]2N
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-9-8(12)4-7(13)6-15-9/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyGRGCZFOODJHYCQ-VGMNWLOBSA-N
XLogP0.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (1S,4R,7R)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
CID 135396626
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate?
The IUPAC name of tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate (CID 135396618) is tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C[C@@H]2N.
What is the InChIKey of tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate?
The InChIKey is GRGCZFOODJHYCQ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-5-9-8(12)4-7(13)6-15-9/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate?
tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,7S)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate is sourced from PubChem (CID 135396618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).