tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H21NO3 — CID 170038302

IUPACtert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(C=O)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h8-11H,4-7H2,1-3H3/t9?,10-,11?/m1/s1
InChIKeyXYJAVZBRKJTDTI-HSOILSAZSA-N
MW239.31 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170038302) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170038302
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(C=O)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h8-11H,4-7H2,1-3H3/t9?,10-,11?/m1/s1
InChIKeyXYJAVZBRKJTDTI-HSOILSAZSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 162472637
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
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
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 170038302) is tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(C=O)C2.
What is the InChIKey of tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XYJAVZBRKJTDTI-HSOILSAZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h8-11H,4-7H2,1-3H3/t9?,10-,11?/m1/s1.
What are the key properties of tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170038302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).