1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one

C13H24N3O2+ — CID 8541884

IUPAC1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)N2CCNC2=O)C1
InChIInChI=1S/C13H23N3O2/c1-9-6-10(2)8-15(7-9)11(3)12(17)16-5-4-14-13(16)18/h9-11H,4-8H2,1-3H3,(H,14,18)/p+1/t9-,10+,11-/m0/s1
InChIKeyAYZMKMDGFDLHOS-AXFHLTTASA-O
MW254.35 g/mol
LogP-0.51
Rot. Bonds2

About 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one

1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one (PubChem CID 8541884) has the molecular formula C13H24N3O2+ and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one
PubChem CID8541884
Molecular FormulaC13H24N3O2+
Molecular Weight254.35 g/mol
Exact Mass254.19
IUPAC Name1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)N2CCNC2=O)C1
InChIInChI=1S/C13H23N3O2/c1-9-6-10(2)8-15(7-9)11(3)12(17)16-5-4-14-13(16)18/h9-11H,4-8H2,1-3H3,(H,14,18)/p+1/t9-,10+,11-/m0/s1
InChIKeyAYZMKMDGFDLHOS-AXFHLTTASA-O
XLogP-0.51
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one (CID 8541884) is 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one is C[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)N2CCNC2=O)C1.
What is the InChIKey of 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one?
The InChIKey is AYZMKMDGFDLHOS-AXFHLTTASA-O. The full InChI is InChI=1S/C13H23N3O2/c1-9-6-10(2)8-15(7-9)11(3)12(17)16-5-4-14-13(16)18/h9-11H,4-8H2,1-3H3,(H,14,18)/p+1/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one?
1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one has a molecular weight of 254.35 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8541884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).