tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28FNO5 — CID 70661640

IUPACtert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C21H28FNO5/c1-5-26-19(24)17-12-15(8-9-18(17)22)27-16-10-13-6-7-14(11-16)23(13)20(25)28-21(2,3)4/h8-9,12-14,16H,5-7,10-11H2,1-4H3/t13-,14+,16?
InChIKeyUGBOGUMFJBBPSX-MZBDJJRSSA-N
MW393.46 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70661640) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70661640
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Nametert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C21H28FNO5/c1-5-26-19(24)17-12-15(8-9-18(17)22)27-16-10-13-6-7-14(11-16)23(13)20(25)28-21(2,3)4/h8-9,12-14,16H,5-7,10-11H2,1-4H3/t13-,14+,16?
InChIKeyUGBOGUMFJBBPSX-MZBDJJRSSA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70661640) is tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UGBOGUMFJBBPSX-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-5-26-19(24)17-12-15(8-9-18(17)22)27-16-10-13-6-7-14(11-16)23(13)20(25)28-21(2,3)4/h8-9,12-14,16H,5-7,10-11H2,1-4H3/t13-,14+,16?.
What are the key properties of tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70661640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).