tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H30FNO3 — CID 171952935

IUPACtert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCCF)C2
InChIInChI=1S/C17H30FNO3/c1-16(2,3)22-15(20)19-13-7-6-8-14(19)12-17(21,11-13)9-4-5-10-18/h13-14,21H,4-12H2,1-3H3
InChIKeyMRBSSQGUNBDQLY-UHFFFAOYSA-N
MW315.43 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952935) has the molecular formula C17H30FNO3 and a molecular weight of 315.43 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952935
Molecular FormulaC17H30FNO3
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC Nametert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCCF)C2
InChIInChI=1S/C17H30FNO3/c1-16(2,3)22-15(20)19-13-7-6-8-14(19)12-17(21,11-13)9-4-5-10-18/h13-14,21H,4-12H2,1-3H3
InChIKeyMRBSSQGUNBDQLY-UHFFFAOYSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952935) is tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCCCF)C2.
What is the InChIKey of tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MRBSSQGUNBDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FNO3/c1-16(2,3)22-15(20)19-13-7-6-8-14(19)12-17(21,11-13)9-4-5-10-18/h13-14,21H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 315.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorobutyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).