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

C12H19NO2 — CID 140559073

IUPACpropyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C12H19NO2/c1-3-8-15-12(14)10-6-4-9-5-7-11(10)13(9)2/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyYCHYHYRPDDALLB-MWLCHTKSSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds3

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

propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 140559073) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID140559073
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namepropyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C12H19NO2/c1-3-8-15-12(14)10-6-4-9-5-7-11(10)13(9)2/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyYCHYHYRPDDALLB-MWLCHTKSSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 140559073) is propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCOC(=O)C1=CC[C@@H]2CC[C@H]1N2C.
What is the InChIKey of propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YCHYHYRPDDALLB-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-8-15-12(14)10-6-4-9-5-7-11(10)13(9)2/h6,9,11H,3-5,7-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 140559073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).