1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide

C14H19F2IN4O2 — CID 171523906

IUPAC1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1.[I-]
InChIInChI=1S/C14H19F2N4O2.HI/c1-17-5-6-18(10-17)13(22)19-8-11(7-14(15,16)9-19)20-4-2-3-12(20)21;/h5-6,10-11H,2-4,7-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyIFLVQGJMRWFBLV-RFVHGSKJSA-M
MW440.23 g/mol
LogP-2.38
Rot. Bonds1

About 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide

1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide (PubChem CID 171523906) has the molecular formula C14H19F2IN4O2 and a molecular weight of 440.23 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide
PubChem CID171523906
Molecular FormulaC14H19F2IN4O2
Molecular Weight440.23 g/mol
Exact Mass440.05
IUPAC Name1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1.[I-]
InChIInChI=1S/C14H19F2N4O2.HI/c1-17-5-6-18(10-17)13(22)19-8-11(7-14(15,16)9-19)20-4-2-3-12(20)21;/h5-6,10-11H,2-4,7-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyIFLVQGJMRWFBLV-RFVHGSKJSA-M
XLogP-2.38
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide?
The IUPAC name of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide (CID 171523906) is 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide?
The canonical SMILES for 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide is C[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1.[I-].
What is the InChIKey of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide?
The InChIKey is IFLVQGJMRWFBLV-RFVHGSKJSA-M. The full InChI is InChI=1S/C14H19F2N4O2.HI/c1-17-5-6-18(10-17)13(22)19-8-11(7-14(15,16)9-19)20-4-2-3-12(20)21;/h5-6,10-11H,2-4,7-9H2,1H3;1H/q+1;/p-1/t11-;/m1./s1.
What are the key properties of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide?
1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide has a molecular weight of 440.23 g/mol, XLogP of -2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one iodide is sourced from PubChem (CID 171523906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).