ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate

C26H33NO3 — CID 146680781

IUPACethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCCCCCCC1CC2(C(=O)OCC)CC(c3ccccc3)(c3ccccc3)ON12
InChIInChI=1S/C26H33NO3/c1-3-5-6-13-18-23-19-25(24(28)29-4-2)20-26(30-27(23)25,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23H,3-6,13,18-20H2,1-2H3
InChIKeyJVFQXFJWHFYDPG-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.61
Rot. Bonds9

About ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate

ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate (PubChem CID 146680781) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
PubChem CID146680781
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Nameethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCCCCCCC1CC2(C(=O)OCC)CC(c3ccccc3)(c3ccccc3)ON12
InChIInChI=1S/C26H33NO3/c1-3-5-6-13-18-23-19-25(24(28)29-4-2)20-26(30-27(23)25,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23H,3-6,13,18-20H2,1-2H3
InChIKeyJVFQXFJWHFYDPG-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The IUPAC name of ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate (CID 146680781) is ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate.
What is the SMILES notation for ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The canonical SMILES for ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate is CCCCCCC1CC2(C(=O)OCC)CC(c3ccccc3)(c3ccccc3)ON12.
What is the InChIKey of ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The InChIKey is JVFQXFJWHFYDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-3-5-6-13-18-23-19-25(24(28)29-4-2)20-26(30-27(23)25,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23H,3-6,13,18-20H2,1-2H3.
What are the key properties of ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate?
ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hexyl-3,3-diphenyl-2-oxa-1-azabicyclo[3.2.0]heptane-5-carboxylate is sourced from PubChem (CID 146680781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).