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

C12H19ClF2N2O2 — CID 171327457

IUPAC(1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H18F2N2O2.ClH/c13-10(14)7-16-4-3-12(18-11(16)17)5-8-1-2-9(6-12)15-8;/h8-10,15H,1-7H2;1H/t8-,9+,12?;
InChIKeyCATQEEFEJOHANW-JPZCCUCESA-N
MW296.75 g/mol
LogP2.17
Rot. Bonds2

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

(1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (PubChem CID 171327457) has the molecular formula C12H19ClF2N2O2 and a molecular weight of 296.75 g/mol. Its IUPAC name is (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.

Molecular Properties

Compound Name(1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
PubChem CID171327457
Molecular FormulaC12H19ClF2N2O2
Molecular Weight296.75 g/mol
Exact Mass296.11
IUPAC Name(1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H18F2N2O2.ClH/c13-10(14)7-16-4-3-12(18-11(16)17)5-8-1-2-9(6-12)15-8;/h8-10,15H,1-7H2;1H/t8-,9+,12?;
InChIKeyCATQEEFEJOHANW-JPZCCUCESA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.17
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-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The IUPAC name of (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (CID 171327457) is (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.
What is the SMILES notation for (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The canonical SMILES for (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is Cl.O=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The InChIKey is CATQEEFEJOHANW-JPZCCUCESA-N. The full InChI is InChI=1S/C12H18F2N2O2.ClH/c13-10(14)7-16-4-3-12(18-11(16)17)5-8-1-2-9(6-12)15-8;/h8-10,15H,1-7H2;1H/t8-,9+,12?;.
What are the key properties of (1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
(1'R,5'S)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride has a molecular weight of 296.75 g/mol, XLogP of 2.17, 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-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is sourced from PubChem (CID 171327457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).