tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C12H19NO3 — CID 141302361

IUPACtert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CC1(O)CC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-9-5-4-7-12(13,15)8-6-9/h4,7,9,15H,5-6,8H2,1-3H3
InChIKeyGTMBBGAGFLXJSV-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.03
Rot. Bonds

About tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 141302361) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID141302361
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CC1(O)CC2
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-9-5-4-7-12(13,15)8-6-9/h4,7,9,15H,5-6,8H2,1-3H3
InChIKeyGTMBBGAGFLXJSV-UHFFFAOYSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 141302361) is tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2CC=CC1(O)CC2.
What is the InChIKey of tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is GTMBBGAGFLXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(14)13-9-5-4-7-12(13,15)8-6-9/h4,7,9,15H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 141302361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).