5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

C23H34N2O2 — CID 66732082

IUPAC5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(C)(C)c1cc(C[C@@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H34N2O2/c1-22(2,3)17-9-15(10-18(13-17)23(4,5)6)11-19-12-16(7-8-24-19)20-14-21(26)25-27-20/h9-10,13-14,16,19,24H,7-8,11-12H2,1-6H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyOUPSKNAUJWGGEE-QFBILLFUSA-N
MW370.54 g/mol
LogP4.64
Rot. Bonds3

About 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66732082) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66732082
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(C)(C)c1cc(C[C@@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H34N2O2/c1-22(2,3)17-9-15(10-18(13-17)23(4,5)6)11-19-12-16(7-8-24-19)20-14-21(26)25-27-20/h9-10,13-14,16,19,24H,7-8,11-12H2,1-6H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyOUPSKNAUJWGGEE-QFBILLFUSA-N
XLogP4.64
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)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
acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 87129192
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
acetic acid;5-[(2R,4R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174645018
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
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
5-[(2R,4S)-2-(cyclohexyloxymethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732687
5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66978620

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 66732082) is 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is CC(C)(C)c1cc(C[C@@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is OUPSKNAUJWGGEE-QFBILLFUSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-22(2,3)17-9-15(10-18(13-17)23(4,5)6)11-19-12-16(7-8-24-19)20-14-21(26)25-27-20/h9-10,13-14,16,19,24H,7-8,11-12H2,1-6H3,(H,25,26)/t16-,19+/m0/s1.
What are the key properties of 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 370.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66732082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).