1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one

C13H16ClFN2O2 — CID 129188737

IUPAC1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1OCC[C@H]1c1ncc(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O2/c1-13(2,3)12(18)17-10(4-5-19-17)11-9(15)6-8(14)7-16-11/h6-7,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyITDJMRIYRHMVSM-JTQLQIEISA-N
MW286.73 g/mol
LogP3.13
Rot. Bonds1

About 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 129188737) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID129188737
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1OCC[C@H]1c1ncc(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O2/c1-13(2,3)12(18)17-10(4-5-19-17)11-9(15)6-8(14)7-16-11/h6-7,10H,4-5H2,1-3H3/t10-/m0/s1
InChIKeyITDJMRIYRHMVSM-JTQLQIEISA-N
XLogP3.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one (CID 129188737) is 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1OCC[C@H]1c1ncc(Cl)cc1F.
What is the InChIKey of 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ITDJMRIYRHMVSM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-13(2,3)12(18)17-10(4-5-19-17)11-9(15)6-8(14)7-16-11/h6-7,10H,4-5H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 286.73 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-chloro-3-fluoro-2-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 129188737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).