tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H30FNO3 — CID 171938706

IUPACtert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-7-6-8-15(20)12-13(11-14)16(21)9-4-5-10-19/h13-15H,4-12H2,1-3H3
InChIKeyBTEMWFKWWIPUAJ-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938706) has the molecular formula C18H30FNO3 and a molecular weight of 327.44 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938706
Molecular FormulaC18H30FNO3
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Nametert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CCCCF)C2
InChIInChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-7-6-8-15(20)12-13(11-14)16(21)9-4-5-10-19/h13-15H,4-12H2,1-3H3
InChIKeyBTEMWFKWWIPUAJ-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938706) is tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)CCCCF)C2.
What is the InChIKey of tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BTEMWFKWWIPUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-7-6-8-15(20)12-13(11-14)16(21)9-4-5-10-19/h13-15H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 327.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).