tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H26FNO5 — CID 70661626

IUPACtert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(F)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H26FNO5/c1-20(2,3)27-19(24)22-13-6-7-14(22)11-15(10-13)26-17-9-12(18(23)25-4)5-8-16(17)21/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t13-,14+,15?
InChIKeyAURHPDLVDVFGNM-YIONKMFJSA-N
MW379.43 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70661626) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70661626
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Nametert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(F)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H26FNO5/c1-20(2,3)27-19(24)22-13-6-7-14(22)11-15(10-13)26-17-9-12(18(23)25-4)5-8-16(17)21/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t13-,14+,15?
InChIKeyAURHPDLVDVFGNM-YIONKMFJSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.92
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-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70661626) is tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)c1ccc(F)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AURHPDLVDVFGNM-YIONKMFJSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-20(2,3)27-19(24)22-13-6-7-14(22)11-15(10-13)26-17-9-12(18(23)25-4)5-8-16(17)21/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t13-,14+,15?.
What are the key properties of tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.92, 3 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-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70661626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).