tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23NO3 — CID 121344150

IUPACtert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-14(17)8-10-6-7-11(9-14)15(10)12(16)18-13(2,3)4/h5,10-11,17H,1,6-9H2,2-4H3
InChIKeyXBGVDXFHQFYSDN-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 121344150) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID121344150
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-14(17)8-10-6-7-11(9-14)15(10)12(16)18-13(2,3)4/h5,10-11,17H,1,6-9H2,2-4H3
InChIKeyXBGVDXFHQFYSDN-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.47
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 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 121344150) is tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XBGVDXFHQFYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-14(17)8-10-6-7-11(9-14)15(10)12(16)18-13(2,3)4/h5,10-11,17H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 121344150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).