tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C10H16FNO3 — CID 118876410

IUPACtert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C2F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyNSIRFQICNXTSCK-WPZUCAASSA-N
MW217.24 g/mol
LogP1.34
Rot. Bonds

About tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 118876410) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID118876410
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nametert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C2F
InChIInChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyNSIRFQICNXTSCK-WPZUCAASSA-N
XLogP1.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 118876410) is tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1C2F.
What is the InChIKey of tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is NSIRFQICNXTSCK-WPZUCAASSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2,3)15-9(13)12-4-7-8(11)6(12)5-14-7/h6-8H,4-5H2,1-3H3/t6-,7-,8?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 217.24 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 118876410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).