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

C12H18ClF3N2O2 — CID 171327210

IUPAC(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1CC(F)(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H17F3N2O2.ClH/c13-12(14,15)7-17-4-3-11(19-10(17)18)5-8-1-2-9(6-11)16-8;/h8-9,16H,1-7H2;1H/t8-,9+,11?;
InChIKeyWMYRUJAWLCYWIE-WJXUPBHSSA-N
MW314.74 g/mol
LogP2.47
Rot. Bonds1

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

(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (PubChem CID 171327210) has the molecular formula C12H18ClF3N2O2 and a molecular weight of 314.74 g/mol. Its IUPAC name is (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.

Molecular Properties

Compound Name(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
PubChem CID171327210
Molecular FormulaC12H18ClF3N2O2
Molecular Weight314.74 g/mol
Exact Mass314.10
IUPAC Name(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
SMILESCl.O=C1OC2(CCN1CC(F)(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H17F3N2O2.ClH/c13-12(14,15)7-17-4-3-11(19-10(17)18)5-8-1-2-9(6-11)16-8;/h8-9,16H,1-7H2;1H/t8-,9+,11?;
InChIKeyWMYRUJAWLCYWIE-WJXUPBHSSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5'-(4,4-Difluorocyclohexyl)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-[1,5]oxazinan]-6'-one hydrochloride
CID 168058128
3-(4,4-Difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058129
3-(2,2-Difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058135
5'-(2,2,2-Trifluoroethyl)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-[1,5]oxazinan]-6'-one hydrochloride
CID 168058136
3-(2,2,2-Trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 168058137
(1'R,5'S)-3-(2-fluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327207
(1'R,5'S)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327209
(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327456
(1'S,5'R)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
CID 171327477
(1'R,5'S)-3-(4,4-difluorocyclohexyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
CID 171327478
4-Hexyl-3-methyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 141120757
tert-butyl rac-(1R,3r,5S)-8H-spiro[8-azabicyclo[3.2.1]octane-3,2'-[1,4]oxazinane]-8-carboxylate
CID 74788379

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The IUPAC name of (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride (CID 171327210) is (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride.
What is the SMILES notation for (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The canonical SMILES for (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is Cl.O=C1OC2(CCN1CC(F)(F)F)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
The InChIKey is WMYRUJAWLCYWIE-WJXUPBHSSA-N. The full InChI is InChI=1S/C12H17F3N2O2.ClH/c13-12(14,15)7-17-4-3-11(19-10(17)18)5-8-1-2-9(6-11)16-8;/h8-9,16H,1-7H2;1H/t8-,9+,11?;.
What are the key properties of (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride?
(1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride has a molecular weight of 314.74 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-3-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride is sourced from PubChem (CID 171327210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).