tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C17H28FNO3 — CID 171973109

IUPACtert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1COC2
InChIInChI=1S/C17H28FNO3/c1-17(2,3)22-16(20)19-14-9-13(7-5-4-6-8-18)10-15(19)12-21-11-14/h9,14-15H,4-8,10-12H2,1-3H3
InChIKeyUUXQSVSPTKUIBG-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973109) has the molecular formula C17H28FNO3 and a molecular weight of 313.41 g/mol. Its IUPAC name is tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973109
Molecular FormulaC17H28FNO3
Molecular Weight313.41 g/mol
Exact Mass313.21
IUPAC Nametert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1COC2
InChIInChI=1S/C17H28FNO3/c1-17(2,3)22-16(20)19-14-9-13(7-5-4-6-8-18)10-15(19)12-21-11-14/h9,14-15H,4-8,10-12H2,1-3H3
InChIKeyUUXQSVSPTKUIBG-UHFFFAOYSA-N
XLogP3.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate 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 tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973109) is tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1COC2.
What is the InChIKey of tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is UUXQSVSPTKUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO3/c1-17(2,3)22-16(20)19-14-9-13(7-5-4-6-8-18)10-15(19)12-21-11-14/h9,14-15H,4-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 313.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).