ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate

C21H31NO2 — CID 19738108

IUPACethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate
SMILESCCOC(=O)C1(C)CC2(C)C(C)CC1N(Cc1ccccc1)C2C
InChIInChI=1S/C21H31NO2/c1-6-24-19(23)21(5)14-20(4)15(2)12-18(21)22(16(20)3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,6,12-14H2,1-5H3
InChIKeyNYZHDBFKVQLOEC-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.26
Rot. Bonds4

About ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate

ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate (PubChem CID 19738108) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate
PubChem CID19738108
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nameethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate
SMILESCCOC(=O)C1(C)CC2(C)C(C)CC1N(Cc1ccccc1)C2C
InChIInChI=1S/C21H31NO2/c1-6-24-19(23)21(5)14-20(4)15(2)12-18(21)22(16(20)3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,6,12-14H2,1-5H3
InChIKeyNYZHDBFKVQLOEC-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate (CID 19738108) is ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate is CCOC(=O)C1(C)CC2(C)C(C)CC1N(Cc1ccccc1)C2C.
What is the InChIKey of ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate?
The InChIKey is NYZHDBFKVQLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-6-24-19(23)21(5)14-20(4)15(2)12-18(21)22(16(20)3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,6,12-14H2,1-5H3.
What are the key properties of ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate?
ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3,4,6,8-tetramethyl-2-azabicyclo[2.2.2]octane-6-carboxylate is sourced from PubChem (CID 19738108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).