tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C18H30FNO2 — CID 171973123

IUPACtert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1CCC2
InChIInChI=1S/C18H30FNO2/c1-18(2,3)22-17(21)20-15-9-7-10-16(20)13-14(12-15)8-5-4-6-11-19/h12,15-16H,4-11,13H2,1-3H3
InChIKeyXWBNNJGMBWRCRJ-UHFFFAOYSA-N
MW311.44 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973123) has the molecular formula C18H30FNO2 and a molecular weight of 311.44 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973123
Molecular FormulaC18H30FNO2
Molecular Weight311.44 g/mol
Exact Mass311.23
IUPAC Nametert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1CCC2
InChIInChI=1S/C18H30FNO2/c1-18(2,3)22-17(21)20-15-9-7-10-16(20)13-14(12-15)8-5-4-6-11-19/h12,15-16H,4-11,13H2,1-3H3
InChIKeyXWBNNJGMBWRCRJ-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973123) is tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCCCF)CC1CCC2.
What is the InChIKey of tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is XWBNNJGMBWRCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO2/c1-18(2,3)22-17(21)20-15-9-7-10-16(20)13-14(12-15)8-5-4-6-11-19/h12,15-16H,4-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 311.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropentyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).