ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C21H29NO2 — CID 19097415

IUPACethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2(C)C(CC)=CC1N(Cc1ccccc1)C2C
InChIInChI=1S/C21H29NO2/c1-5-17-12-19-18(20(23)24-6-2)13-21(17,4)15(3)22(19)14-16-10-8-7-9-11-16/h7-12,15,18-19H,5-6,13-14H2,1-4H3
InChIKeyWDUPMLLBBWELHQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 19097415) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID19097415
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCCOC(=O)C1CC2(C)C(CC)=CC1N(Cc1ccccc1)C2C
InChIInChI=1S/C21H29NO2/c1-5-17-12-19-18(20(23)24-6-2)13-21(17,4)15(3)22(19)14-16-10-8-7-9-11-16/h7-12,15,18-19H,5-6,13-14H2,1-4H3
InChIKeyWDUPMLLBBWELHQ-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 19097415) is ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2(C)C(CC)=CC1N(Cc1ccccc1)C2C.
What is the InChIKey of ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is WDUPMLLBBWELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-17-12-19-18(20(23)24-6-2)13-21(17,4)15(3)22(19)14-16-10-8-7-9-11-16/h7-12,15,18-19H,5-6,13-14H2,1-4H3.
What are the key properties of ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 19097415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).