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

C11H19NO — CID 141008857

IUPAC(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=CC[C@H]2N[C@@H]21
InChIInChI=1S/C11H19NO/c1-3-8(4-2)13-10-7-5-6-9-11(10)12-9/h5,7-12H,3-4,6H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyANONVVOXNVNHML-MXWKQRLJSA-N
MW181.28 g/mol
LogP1.86
Rot. Bonds4

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

(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 141008857) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID141008857
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=CC[C@H]2N[C@@H]21
InChIInChI=1S/C11H19NO/c1-3-8(4-2)13-10-7-5-6-9-11(10)12-9/h5,7-12H,3-4,6H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyANONVVOXNVNHML-MXWKQRLJSA-N
XLogP1.86
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (CID 141008857) is (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is CCC(CC)O[C@@H]1C=CC[C@H]2N[C@@H]21.
What is the InChIKey of (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is ANONVVOXNVNHML-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-8(4-2)13-10-7-5-6-9-11(10)12-9/h5,7-12H,3-4,6H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 181.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 141008857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).