tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C16H28FNO4 — CID 171952945

IUPACtert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCF)C2
InChIInChI=1S/C16H28FNO4/c1-15(2,3)22-14(19)18-12-8-16(20,6-4-5-7-17)9-13(18)11-21-10-12/h12-13,20H,4-11H2,1-3H3
InChIKeyNCKHSENCSNUSEW-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952945) has the molecular formula C16H28FNO4 and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952945
Molecular FormulaC16H28FNO4
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCF)C2
InChIInChI=1S/C16H28FNO4/c1-15(2,3)22-14(19)18-12-8-16(20,6-4-5-7-17)9-13(18)11-21-10-12/h12-13,20H,4-11H2,1-3H3
InChIKeyNCKHSENCSNUSEW-UHFFFAOYSA-N
XLogP2.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952945) is tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCF)C2.
What is the InChIKey of tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NCKHSENCSNUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO4/c1-15(2,3)22-14(19)18-12-8-16(20,6-4-5-7-17)9-13(18)11-21-10-12/h12-13,20H,4-11H2,1-3H3.
What are the key properties of tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).