(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

C13H16N2O2S — CID 91139368

IUPAC(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@@]2(CN3CCC2CC3)CN1c1cccs1
InChIInChI=1S/C13H16N2O2S/c16-12-15(11-2-1-7-18-11)9-13(17-12)8-14-5-3-10(13)4-6-14/h1-2,7,10H,3-6,8-9H2/t13-/m0/s1
InChIKeySRKWHAJRJDBXCG-ZDUSSCGKSA-N
MW264.35 g/mol
LogP2.17
Rot. Bonds1

About (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 91139368) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID91139368
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@@]2(CN3CCC2CC3)CN1c1cccs1
InChIInChI=1S/C13H16N2O2S/c16-12-15(11-2-1-7-18-11)9-13(17-12)8-14-5-3-10(13)4-6-14/h1-2,7,10H,3-6,8-9H2/t13-/m0/s1
InChIKeySRKWHAJRJDBXCG-ZDUSSCGKSA-N
XLogP2.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027
(5S)-3-(4-thiophen-3-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91348853
(5R)-3-(5-pyrimidin-2-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11348449
3-(5-thiophen-2-ylfuran-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053972
(5R)-3-[5-(furan-3-yl)thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11198302
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053764
3-(5-pyridin-3-ylthiophen-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053732
(5R)-3-(5-pyridin-3-ylthiophen-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11325305
(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
(5S)-3-[5-[3-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91238407
3-(5-pyridin-4-ylfuran-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69053381
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 91139368) is (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is O=C1O[C@@]2(CN3CCC2CC3)CN1c1cccs1.
What is the InChIKey of (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is SRKWHAJRJDBXCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12-15(11-2-1-7-18-11)9-13(17-12)8-14-5-3-10(13)4-6-14/h1-2,7,10H,3-6,8-9H2/t13-/m0/s1.
What are the key properties of (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 91139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).