(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one

C15H18N3O+ — CID 53388648

IUPAC(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](Cn2cc[n+](Cc3ccccc3)c2)N1
InChIInChI=1S/C15H17N3O/c19-15-7-6-14(16-15)11-18-9-8-17(12-18)10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2/p+1/t14-/m0/s1
InChIKeyJOVGGXFOMNWVPP-AWEZNQCLSA-O
MW256.33 g/mol
LogP1.10
Rot. Bonds4

About (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one

(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one (PubChem CID 53388648) has the molecular formula C15H18N3O+ and a molecular weight of 256.33 g/mol. Its IUPAC name is (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one
PubChem CID53388648
Molecular FormulaC15H18N3O+
Molecular Weight256.33 g/mol
Exact Mass256.14
IUPAC Name(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](Cn2cc[n+](Cc3ccccc3)c2)N1
InChIInChI=1S/C15H17N3O/c19-15-7-6-14(16-15)11-18-9-8-17(12-18)10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2/p+1/t14-/m0/s1
InChIKeyJOVGGXFOMNWVPP-AWEZNQCLSA-O
XLogP1.10
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one (CID 53388648) is (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one is O=C1CC[C@@H](Cn2cc[n+](Cc3ccccc3)c2)N1.
What is the InChIKey of (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is JOVGGXFOMNWVPP-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H17N3O/c19-15-7-6-14(16-15)11-18-9-8-17(12-18)10-13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2/p+1/t14-/m0/s1.
What are the key properties of (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one?
(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 256.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 53388648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).