(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene

C13H23NO3 — CID 88558940

IUPAC(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
SMILESCCC(CC)O[C@@H]1CC(COOC)=C[C@H]2N[C@H]21
InChIInChI=1S/C13H23NO3/c1-4-10(5-2)17-12-7-9(8-16-15-3)6-11-13(12)14-11/h6,10-14H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyMLUDJBIAWKLLST-JHJVBQTASA-N
MW241.33 g/mol
LogP1.81
Rot. Bonds7

About (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene

(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene (PubChem CID 88558940) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
PubChem CID88558940
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
SMILESCCC(CC)O[C@@H]1CC(COOC)=C[C@H]2N[C@H]21
InChIInChI=1S/C13H23NO3/c1-4-10(5-2)17-12-7-9(8-16-15-3)6-11-13(12)14-11/h6,10-14H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyMLUDJBIAWKLLST-JHJVBQTASA-N
XLogP1.81
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene (CID 88558940) is (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene is CCC(CC)O[C@@H]1CC(COOC)=C[C@H]2N[C@H]21.
What is the InChIKey of (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is MLUDJBIAWKLLST-JHJVBQTASA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-10(5-2)17-12-7-9(8-16-15-3)6-11-13(12)14-11/h6,10-14H,4-5,7-8H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene?
(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 241.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 88558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).