5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

C14H14ClFN2O2 — CID 46938320

IUPAC5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](c3ccc(Cl)cc3F)C2)o[nH]1
InChIInChI=1S/C14H14ClFN2O2/c15-9-1-2-10(11(16)6-9)12-5-8(3-4-17-12)13-7-14(19)18-20-13/h1-2,6-8,12,17H,3-5H2,(H,18,19)/t8-,12-/m0/s1
InChIKeyNQYSEIJPWRWMCQ-UFBFGSQYSA-N
MW296.73 g/mol
LogP2.97
Rot. Bonds2

About 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 46938320) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID46938320
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](c3ccc(Cl)cc3F)C2)o[nH]1
InChIInChI=1S/C14H14ClFN2O2/c15-9-1-2-10(11(16)6-9)12-5-8(3-4-17-12)13-7-14(19)18-20-13/h1-2,6-8,12,17H,3-5H2,(H,18,19)/t8-,12-/m0/s1
InChIKeyNQYSEIJPWRWMCQ-UFBFGSQYSA-N
XLogP2.97
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 46938320) is 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@H](c3ccc(Cl)cc3F)C2)o[nH]1.
What is the InChIKey of 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is NQYSEIJPWRWMCQ-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-9-1-2-10(11(16)6-9)12-5-8(3-4-17-12)13-7-14(19)18-20-13/h1-2,6-8,12,17H,3-5H2,(H,18,19)/t8-,12-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 296.73 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 46938320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).