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

C14H23NO3 — CID 134896673

IUPACethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)C2NC2C1
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-OTTFEQOBSA-N
MW253.34 g/mol
LogP1.79
Rot. Bonds6

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

ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 134896673) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID134896673
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)C2NC2C1
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-OTTFEQOBSA-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 (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 134896673) is ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)C2NC2C1.
What is the InChIKey of ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is HPKPKUHYXGQYRO-OTTFEQOBSA-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 (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate?
ethyl (5R)-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 (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 134896673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).