tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23NO2 — CID 150821915

IUPACtert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO2/c1-5-10-8-11-6-7-12(9-10)15(11)13(16)17-14(2,3)4/h5,11-12H,6-9H2,1-4H3
InChIKeyKKCQKEOANJUWBE-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.49
Rot. Bonds

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

tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 150821915) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID150821915
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO2/c1-5-10-8-11-6-7-12(9-10)15(11)13(16)17-14(2,3)4/h5,11-12H,6-9H2,1-4H3
InChIKeyKKCQKEOANJUWBE-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 150821915) is tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate is CC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KKCQKEOANJUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-10-8-11-6-7-12(9-10)15(11)13(16)17-14(2,3)4/h5,11-12H,6-9H2,1-4H3.
What are the key properties of tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethylidene-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 150821915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).