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

C14H23NO3 — CID 10220648

IUPACethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H]2N[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyHPKPKUHYXGQYRO-JHJVBQTASA-N
MW253.34 g/mol
LogP1.79
Rot. Bonds6

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

ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 10220648) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID10220648
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H]2N[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyHPKPKUHYXGQYRO-JHJVBQTASA-N
XLogP1.79
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 10220648) is ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H]2N[C@@H]2C1.
What is the InChIKey of ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is HPKPKUHYXGQYRO-JHJVBQTASA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 10220648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).