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

C16H19NO2 — CID 10587251

IUPACmethyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@]2(c3ccccc3)CC[C@H]1N2C
InChIInChI=1S/C16H19NO2/c1-17-14-9-11-16(17,12-6-4-3-5-7-12)10-8-13(14)15(18)19-2/h3-8,14H,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyHPDOFVQXKSLBJI-GDBMZVCRSA-N
MW257.33 g/mol
LogP2.48
Rot. Bonds2

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

methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10587251) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID10587251
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@]2(c3ccccc3)CC[C@H]1N2C
InChIInChI=1S/C16H19NO2/c1-17-14-9-11-16(17,12-6-4-3-5-7-12)10-8-13(14)15(18)19-2/h3-8,14H,9-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyHPDOFVQXKSLBJI-GDBMZVCRSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10587251) is methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=CC[C@]2(c3ccccc3)CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HPDOFVQXKSLBJI-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-14-9-11-16(17,12-6-4-3-5-7-12)10-8-13(14)15(18)19-2/h3-8,14H,9-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-5-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10587251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).