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

C13H16F2N4O2 — CID 171523955

IUPAC1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1
InChIInChI=1S/C13H16F2N4O2/c14-13(15)6-10(19-4-1-2-11(19)20)7-18(8-13)12(21)17-5-3-16-9-17/h3,5,9-10H,1-2,4,6-8H2/t10-/m1/s1
InChIKeyPMKPRPSHQJUYNP-SNVBAGLBSA-N
MW298.29 g/mol
LogP1.18
Rot. Bonds1

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

1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 171523955) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
PubChem CID171523955
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1
InChIInChI=1S/C13H16F2N4O2/c14-13(15)6-10(19-4-1-2-11(19)20)7-18(8-13)12(21)17-5-3-16-9-17/h3,5,9-10H,1-2,4,6-8H2/t10-/m1/s1
InChIKeyPMKPRPSHQJUYNP-SNVBAGLBSA-N
XLogP1.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one (CID 171523955) is 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1CN(C(=O)n2ccnc2)CC(F)(F)C1.
What is the InChIKey of 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is PMKPRPSHQJUYNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c14-13(15)6-10(19-4-1-2-11(19)20)7-18(8-13)12(21)17-5-3-16-9-17/h3,5,9-10H,1-2,4,6-8H2/t10-/m1/s1.
What are the key properties of 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one?
1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 298.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,5-difluoro-1-(imidazole-1-carbonyl)piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 171523955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).