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

C11H19NO4 — CID 176894288

IUPACtert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@H](C1)O2
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-7-4-8(13)9(6-12)15-7/h7-9,13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyFUKPJIUOFNZWHU-CIUDSAMLSA-N
MW229.28 g/mol
LogP0.76
Rot. Bonds

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

tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 176894288) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID176894288
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@H](C1)O2
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-7-4-8(13)9(6-12)15-7/h7-9,13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyFUKPJIUOFNZWHU-CIUDSAMLSA-N
XLogP0.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (1S,5S,8S)-8-hydroxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 154703333
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 176894288) is tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@H](C1)O2.
What is the InChIKey of tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is FUKPJIUOFNZWHU-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-7-4-8(13)9(6-12)15-7/h7-9,13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 176894288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).