tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C17H28FNO2 — CID 171974279

IUPACtert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1CCC2
InChIInChI=1S/C17H28FNO2/c1-17(2,3)21-16(20)19-14-8-6-9-15(19)12-13(11-14)7-4-5-10-18/h11,14-15H,4-10,12H2,1-3H3
InChIKeySRXRMUNFEXDDLI-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171974279) has the molecular formula C17H28FNO2 and a molecular weight of 297.41 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171974279
Molecular FormulaC17H28FNO2
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC Nametert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1CCC2
InChIInChI=1S/C17H28FNO2/c1-17(2,3)21-16(20)19-14-8-6-9-15(19)12-13(11-14)7-4-5-10-18/h11,14-15H,4-10,12H2,1-3H3
InChIKeySRXRMUNFEXDDLI-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.61
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-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171974279) is tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCCF)CC1CCC2.
What is the InChIKey of tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is SRXRMUNFEXDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO2/c1-17(2,3)21-16(20)19-14-8-6-9-15(19)12-13(11-14)7-4-5-10-18/h11,14-15H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 297.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171974279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).