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

C14H19F2N4O2+ — CID 171523907

IUPAC1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1
InChIInChI=1S/C14H19F2N4O2/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/q+1/t11-/m1/s1
InChIKeyRRXGMRXKNAASHV-LLVKDONJSA-N
MW313.33 g/mol
LogP0.61
Rot. Bonds1

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

1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 171523907) has the molecular formula C14H19F2N4O2+ and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
PubChem CID171523907
Molecular FormulaC14H19F2N4O2+
Molecular Weight313.33 g/mol
Exact Mass313.15
IUPAC Name1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
SMILESC[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1
InChIInChI=1S/C14H19F2N4O2/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/q+1/t11-/m1/s1
InChIKeyRRXGMRXKNAASHV-LLVKDONJSA-N
XLogP0.61
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-Imidazol-1-ylbut-2-ynyl)-5-methylpyrrolidin-2-one
CID 15065554
1-(5-Imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one
CID 15065584
1-(2-Ethylpiperidin-1-yl)-3-imidazol-1-ylpropan-1-one
CID 4876352
1-Ethenyl-3-methylimidazol-3-ium;1-ethenylpyrrolidin-2-one;chloride
CID 163647
1-[3-(2-ethyl-1H-imidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53623121
1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
Pyrrolidin-1-yl-[1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperidin-2-yl]methanone
CID 53553936
2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53559979
1-(3-Imidazol-1-ylpiperidin-1-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 53617604
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53618996
1-(3-Imidazol-1-ylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53625729
N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207

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?
The IUPAC name of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one (CID 171523907) is 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one is C[n+]1ccn(C(=O)N2C[C@H](N3CCCC3=O)CC(F)(F)C2)c1.
What is the InChIKey of 1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is RRXGMRXKNAASHV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F2N4O2/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/q+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?
1-[(3R)-5,5-difluoro-1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 313.33 g/mol, XLogP of 0.61, 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 is sourced from PubChem (CID 171523907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).