tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

C13H19NO4 — CID 59737053

IUPACtert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C1(C2)OCCO1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3
InChIKeyOYKIRMHKXLMIDE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.68
Rot. Bonds

About tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (PubChem CID 59737053) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
PubChem CID59737053
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C1(C2)OCCO1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3
InChIKeyOYKIRMHKXLMIDE-UHFFFAOYSA-N
XLogP1.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The IUPAC name of tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (CID 59737053) is tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.
What is the SMILES notation for tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The canonical SMILES for tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1C1(C2)OCCO1.
What is the InChIKey of tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The InChIKey is OYKIRMHKXLMIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is sourced from PubChem (CID 59737053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).