5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

C15H18N2O2 — CID 87129192

IUPAC5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILES[2H]c1c([2H])c([2H])c(C[C@@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)c([2H])c1[2H]
InChIInChI=1S/C15H18N2O2/c18-15-10-14(19-17-15)12-6-7-16-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,17,18)/t12-,13-/m1/s1/i1D,2D,3D,4D,5D
InChIKeyLNFPEBXLWIXQLF-CQPUGFLRSA-N
MW263.35 g/mol
LogP2.05
Rot. Bonds3

About 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 87129192) has the molecular formula C15H18N2O2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID87129192
Molecular FormulaC15H18N2O2
Molecular Weight263.35 g/mol
Exact Mass263.17
IUPAC Name5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILES[2H]c1c([2H])c([2H])c(C[C@@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)c([2H])c1[2H]
InChIInChI=1S/C15H18N2O2/c18-15-10-14(19-17-15)12-6-7-16-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,17,18)/t12-,13-/m1/s1/i1D,2D,3D,4D,5D
InChIKeyLNFPEBXLWIXQLF-CQPUGFLRSA-N
XLogP2.05
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one with MolForge

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Related Compounds

5-[(2R,4R)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732779
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041
5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732386
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
5-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732451
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
5-[(2R,4S)-2-(cyclohexyloxymethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732687
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070
methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
CID 87477940

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 87129192) is 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is [2H]c1c([2H])c([2H])c(C[C@@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)c([2H])c1[2H].
What is the InChIKey of 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is LNFPEBXLWIXQLF-CQPUGFLRSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-15-10-14(19-17-15)12-6-7-16-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,17,18)/t12-,13-/m1/s1/i1D,2D,3D,4D,5D.
What are the key properties of 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 263.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 87129192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).