ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C14H23NO2 — CID 19738093

IUPACethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(C(C)C)=CC1NC2C
InChIInChI=1S/C14H23NO2/c1-5-17-14(16)12-6-11-9(4)15-13(12)7-10(11)8(2)3/h7-9,11-13,15H,5-6H2,1-4H3
InChIKeyPEXRDTKBAPEQRF-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.13
Rot. Bonds3

About ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 19738093) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID19738093
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2C(C(C)C)=CC1NC2C
InChIInChI=1S/C14H23NO2/c1-5-17-14(16)12-6-11-9(4)15-13(12)7-10(11)8(2)3/h7-9,11-13,15H,5-6H2,1-4H3
InChIKeyPEXRDTKBAPEQRF-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.13
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 ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 19738093) is ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2C(C(C)C)=CC1NC2C.
What is the InChIKey of ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is PEXRDTKBAPEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-17-14(16)12-6-11-9(4)15-13(12)7-10(11)8(2)3/h7-9,11-13,15H,5-6H2,1-4H3.
What are the key properties of ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-8-propan-2-yl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 19738093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).