ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C11H17NO2 — CID 25222744

IUPACethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO2/c1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h6,8,10H,3-5,7H2,1-2H3/t8-,10-/m1/s1
InChIKeyYNQKCHQJQNRNHW-PSASIEDQSA-N
MW195.26 g/mol
LogP1.34
Rot. Bonds2

About ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25222744) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25222744
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C11H17NO2/c1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h6,8,10H,3-5,7H2,1-2H3/t8-,10-/m1/s1
InChIKeyYNQKCHQJQNRNHW-PSASIEDQSA-N
XLogP1.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25222744) is ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C.
What is the InChIKey of ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YNQKCHQJQNRNHW-PSASIEDQSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h6,8,10H,3-5,7H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25222744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).