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

C12H18F2N2O2 — CID 171327456

IUPAC(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H18F2N2O2/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/t8-,9+,12?
InChIKeyOVDWZWNZPLBSMJ-USUYBEQLSA-N
MW260.28 g/mol
LogP1.75
Rot. Bonds2

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

(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (PubChem CID 171327456) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.

Molecular Properties

Compound Name(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
PubChem CID171327456
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one
SMILESO=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1
InChIInChI=1S/C12H18F2N2O2/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/t8-,9+,12?
InChIKeyOVDWZWNZPLBSMJ-USUYBEQLSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.75
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-(2,2,2-trifluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one;hydrochloride
CID 171327210
(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-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The IUPAC name of (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one (CID 171327456) is (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one.
What is the SMILES notation for (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The canonical SMILES for (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is O=C1OC2(CCN1CC(F)F)C[C@H]1CC[C@@H](C2)N1.
What is the InChIKey of (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
The InChIKey is OVDWZWNZPLBSMJ-USUYBEQLSA-N. The full InChI is InChI=1S/C12H18F2N2O2/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/t8-,9+,12?.
What are the key properties of (1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one?
(1'S,5'R)-3-(2,2-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one has a molecular weight of 260.28 g/mol, XLogP of 1.75, 2 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-difluoroethyl)spiro[1,3-oxazinane-6,3'-8-azabicyclo[3.2.1]octane]-2-one is sourced from PubChem (CID 171327456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).