tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H30FNO4 — CID 171952266

IUPACtert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C17H30FNO4/c1-16(2,3)23-15(20)19-13-9-17(21,7-5-4-6-8-18)10-14(19)12-22-11-13/h13-14,21H,4-12H2,1-3H3
InChIKeyJRHJKFBPOQCACQ-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952266) has the molecular formula C17H30FNO4 and a molecular weight of 331.43 g/mol. Its IUPAC name is tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952266
Molecular FormulaC17H30FNO4
Molecular Weight331.43 g/mol
Exact Mass331.22
IUPAC Nametert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCCF)C2
InChIInChI=1S/C17H30FNO4/c1-16(2,3)23-15(20)19-13-9-17(21,7-5-4-6-8-18)10-14(19)12-22-11-13/h13-14,21H,4-12H2,1-3H3
InChIKeyJRHJKFBPOQCACQ-UHFFFAOYSA-N
XLogP3.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.05
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-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952266) is tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(CCCCCF)C2.
What is the InChIKey of tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JRHJKFBPOQCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FNO4/c1-16(2,3)23-15(20)19-13-9-17(21,7-5-4-6-8-18)10-14(19)12-22-11-13/h13-14,21H,4-12H2,1-3H3.
What are the key properties of tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).