tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H30FNO4 — CID 171955019

IUPACtert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCOc1ccc(F)cc1)C2
InChIInChI=1S/C21H30FNO4/c1-20(2,3)27-19(24)23-16-5-4-6-17(23)14-21(25,13-16)11-12-26-18-9-7-15(22)8-10-18/h7-10,16-17,25H,4-6,11-14H2,1-3H3
InChIKeyNWDIHCURCBXVMN-UHFFFAOYSA-N
MW379.47 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955019) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955019
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCOc1ccc(F)cc1)C2
InChIInChI=1S/C21H30FNO4/c1-20(2,3)27-19(24)23-16-5-4-6-17(23)14-21(25,13-16)11-12-26-18-9-7-15(22)8-10-18/h7-10,16-17,25H,4-6,11-14H2,1-3H3
InChIKeyNWDIHCURCBXVMN-UHFFFAOYSA-N
XLogP4.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955019) is tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCOc1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NWDIHCURCBXVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-20(2,3)27-19(24)23-16-5-4-6-17(23)14-21(25,13-16)11-12-26-18-9-7-15(22)8-10-18/h7-10,16-17,25H,4-6,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).