tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

C13H19NO3 — CID 117045656

IUPACtert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)C2CC1C1CC21
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-10-5-9(11(14)6-15)7-4-8(7)10/h6-11H,4-5H2,1-3H3
InChIKeyIIOBIIISHFPDQE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 117045656) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID117045656
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=O)C2CC1C1CC21
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-10-5-9(11(14)6-15)7-4-8(7)10/h6-11H,4-5H2,1-3H3
InChIKeyIIOBIIISHFPDQE-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
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

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
tert-butyl (1S,3S,4S,5R)-3-formyl-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 162472637
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130252816
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 117045656) is tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is CC(C)(C)OC(=O)N1C(C=O)C2CC1C1CC21.
What is the InChIKey of tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is IIOBIIISHFPDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-10-5-9(11(14)6-15)7-4-8(7)10/h6-11H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?
tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-formyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 117045656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).