5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one

C15H19N2O2+ — CID 117071771

IUPAC5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CC[NH2+][C@@H](Cc3ccccc3)C2)o[nH]1
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)/p+1/t12-,13-/m0/s1
InChIKeyLNFPEBXLWIXQLF-STQMWFEESA-O
MW259.33 g/mol
LogP1.02
Rot. Bonds3

About 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one

5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one (PubChem CID 117071771) has the molecular formula C15H19N2O2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one
PubChem CID117071771
Molecular FormulaC15H19N2O2+
Molecular Weight259.33 g/mol
Exact Mass259.14
IUPAC Name5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CC[NH2+][C@@H](Cc3ccccc3)C2)o[nH]1
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)/p+1/t12-,13-/m0/s1
InChIKeyLNFPEBXLWIXQLF-STQMWFEESA-O
XLogP1.02
TPSA62.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one (CID 117071771) is 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CC[NH2+][C@@H](Cc3ccccc3)C2)o[nH]1.
What is the InChIKey of 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one?
The InChIKey is LNFPEBXLWIXQLF-STQMWFEESA-O. 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)/p+1/t12-,13-/m0/s1.
What are the key properties of 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one?
5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one has a molecular weight of 259.33 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-benzylpiperidin-1-ium-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 117071771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).