5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

C15H16F2N2O2 — CID 123176236

IUPAC5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N2O2/c1-19-5-4-10(14-8-15(20)18-21-14)7-13(19)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyCRVBKAFTJQXGQV-GWCFXTLKSA-N
MW294.30 g/mol
LogP2.80
Rot. Bonds2

About 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 123176236) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
PubChem CID123176236
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N2O2/c1-19-5-4-10(14-8-15(20)18-21-14)7-13(19)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyCRVBKAFTJQXGQV-GWCFXTLKSA-N
XLogP2.80
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732565
5-[(2S,4S)-2-(difluoromethyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 123648431
acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174722974
5-[(2R,4S)-2-[(2,4-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732363
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid
CID 174656853
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
5-[(2R,4R)-2-(cyclohexylmethyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732212
5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 123945170
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66731603

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (CID 123176236) is 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is CN1CC[C@H](c2cc(=O)[nH]o2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is CRVBKAFTJQXGQV-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-19-5-4-10(14-8-15(20)18-21-14)7-13(19)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,18,20)/t10-,13-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 294.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 123176236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).