methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate

C10H15NO2 — CID 22216245

IUPACmethyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyYAAXTUJIWSRZPN-HRDYMLBCSA-N
MW181.23 g/mol
LogP0.81
Rot. Bonds1

About methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate

methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate (PubChem CID 22216245) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate
PubChem CID22216245
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyYAAXTUJIWSRZPN-HRDYMLBCSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.81
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 methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate (CID 22216245) is methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate is COC(=O)[C@H]1C=C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate?
The InChIKey is YAAXTUJIWSRZPN-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h3,5,7-9H,4,6H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate?
methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylate is sourced from PubChem (CID 22216245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).