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

C17H19N3O2 — CID 66978620

IUPAC5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](Cn3cc4ccccc4c3)C2)o[nH]1
InChIInChI=1S/C17H19N3O2/c21-17-8-16(22-19-17)12-5-6-18-15(7-12)11-20-9-13-3-1-2-4-14(13)10-20/h1-4,8-10,12,15,18H,5-7,11H2,(H,19,21)/t12-,15-/m0/s1
InChIKeyNDMOMTGJDSSYLS-WFASDCNBSA-N
MW297.36 g/mol
LogP2.46
Rot. Bonds3

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

5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66978620) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66978620
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](Cn3cc4ccccc4c3)C2)o[nH]1
InChIInChI=1S/C17H19N3O2/c21-17-8-16(22-19-17)12-5-6-18-15(7-12)11-20-9-13-3-1-2-4-14(13)10-20/h1-4,8-10,12,15,18H,5-7,11H2,(H,19,21)/t12-,15-/m0/s1
InChIKeyNDMOMTGJDSSYLS-WFASDCNBSA-N
XLogP2.46
TPSA62.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041
5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 56959875
5-[(2R,4R)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732779
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
5-[(2R,4R)-2-(4-chlorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732573
5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 87129192
5-[(2R,4S)-2-(cyclohexyloxymethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732687
acetic acid;5-[(2R,4R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174645018
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732386

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 66978620) is 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@H](Cn3cc4ccccc4c3)C2)o[nH]1.
What is the InChIKey of 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is NDMOMTGJDSSYLS-WFASDCNBSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17-8-16(22-19-17)12-5-6-18-15(7-12)11-20-9-13-3-1-2-4-14(13)10-20/h1-4,8-10,12,15,18H,5-7,11H2,(H,19,21)/t12-,15-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 297.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66978620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).