tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C11H17NO4 — CID 74788389

IUPACtert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)C2=O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-4-7-6-15-8(5-12)9(7)13/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyOJMIJZAIJKFKJV-YUMQZZPRSA-N
MW227.26 g/mol
LogP0.82
Rot. Bonds

About tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 74788389) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID74788389
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)C2=O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-4-7-6-15-8(5-12)9(7)13/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyOJMIJZAIJKFKJV-YUMQZZPRSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
CID 97112114
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 171371619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 74788389) is tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)C2=O.
What is the InChIKey of tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OJMIJZAIJKFKJV-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-4-7-6-15-8(5-12)9(7)13/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 74788389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).