tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H21NO4 — CID 162472637

IUPACtert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C=O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-9(10(14)7-15)11(16)6-8/h7-11,16H,4-6H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyLKCJZQLIQVWLSP-UKKRHICBSA-N
MW255.31 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 162472637) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID162472637
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C=O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-9(10(14)7-15)11(16)6-8/h7-11,16H,4-6H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyLKCJZQLIQVWLSP-UKKRHICBSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 117045656
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 162472637) is tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C=O.
What is the InChIKey of tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LKCJZQLIQVWLSP-UKKRHICBSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-9(10(14)7-15)11(16)6-8/h7-11,16H,4-6H2,1-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 162472637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).