(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

C20H19F3N2O3S — CID 91244587

IUPAC(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)27-15-3-1-2-13(10-15)16-4-5-17(29-16)25-12-19(28-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2/t19-/m0/s1
InChIKeyNJGIYZOSEBWUOK-IBGZPJMESA-N
MW424.44 g/mol
LogP4.73
Rot. Bonds3

About (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 91244587) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID91244587
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)27-15-3-1-2-13(10-15)16-4-5-17(29-16)25-12-19(28-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2/t19-/m0/s1
InChIKeyNJGIYZOSEBWUOK-IBGZPJMESA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-[5-[3-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91208503
N,N-dimethyl-4-[5-[(5R)-2-oxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl]thiophen-2-yl]benzamide
CID 11611285
(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91139368
(5S)-3-(4-thiophen-3-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91348853
3-[4-(furan-3-yl)furan-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69061351
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CID 11647636
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate
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2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
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CID 46315186

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 91244587) is (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc(-c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is NJGIYZOSEBWUOK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-20(22,23)27-15-3-1-2-13(10-15)16-4-5-17(29-16)25-12-19(28-18(25)26)11-24-8-6-14(19)7-9-24/h1-5,10,14H,6-9,11-12H2/t19-/m0/s1.
What are the key properties of (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
(5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 424.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 91244587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).