(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

C13H23NO — CID 87218160

IUPAC(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC1=C[C@@H](OC(CC)CC)[C@H]2N[C@@H]2C1
InChIInChI=1S/C13H23NO/c1-4-9-7-11-13(14-11)12(8-9)15-10(5-2)6-3/h8,10-14H,4-7H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyUSASNTKOCXIRRA-UPJWGTAASA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds5

About (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 87218160) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID87218160
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC1=C[C@@H](OC(CC)CC)[C@H]2N[C@@H]2C1
InChIInChI=1S/C13H23NO/c1-4-9-7-11-13(14-11)12(8-9)15-10(5-2)6-3/h8,10-14H,4-7H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyUSASNTKOCXIRRA-UPJWGTAASA-N
XLogP2.64
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (CID 87218160) is (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is CCC1=C[C@@H](OC(CC)CC)[C@H]2N[C@@H]2C1.
What is the InChIKey of (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is USASNTKOCXIRRA-UPJWGTAASA-N. The full InChI is InChI=1S/C13H23NO/c1-4-9-7-11-13(14-11)12(8-9)15-10(5-2)6-3/h8,10-14H,4-7H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 209.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 87218160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).