(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one

C12H19FN2O2 — CID 171327207

IUPAC(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1CCF)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H19FN2O2/c13-4-6-15-5-3-12(17-11(15)16)7-9-1-2-10(8-12)14-9/h9-10,14H,1-8H2/t9-,10+,12?
InChIKeyIUBJZVQVTGKKOD-DHHPTOIESA-N
MW242.29 g/mol
LogP1.45
Rot. Bonds2

About (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one

(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (PubChem CID 171327207) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.

Molecular Properties

Compound Name(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
PubChem CID171327207
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1CCF)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H19FN2O2/c13-4-6-15-5-3-12(17-11(15)16)7-9-1-2-10(8-12)14-9/h9-10,14H,1-8H2/t9-,10+,12?
InChIKeyIUBJZVQVTGKKOD-DHHPTOIESA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The IUPAC name of (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (CID 171327207) is (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.
What is the SMILES notation for (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The canonical SMILES for (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is O=C1OC2(CCN1CCF)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The InChIKey is IUBJZVQVTGKKOD-DHHPTOIESA-N. The full InChI is InChI=1S/C12H19FN2O2/c13-4-6-15-5-3-12(17-11(15)16)7-9-1-2-10(8-12)14-9/h9-10,14H,1-8H2/t9-,10+,12?.
What are the key properties of (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one has a molecular weight of 242.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is sourced from PubChem (CID 171327207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).