[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate

C17H15FN2O3 — CID 95807047

IUPAC[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate
SMILESCN1C(=O)[C@@H](OC(=O)c2cccnc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-20-14(11-4-6-13(18)7-5-11)9-15(16(20)21)23-17(22)12-3-2-8-19-10-12/h2-8,10,14-15H,9H2,1H3/t14-,15-/m0/s1
InChIKeyVRVYKSSIWKIGSY-GJZGRUSLSA-N
MW314.32 g/mol
LogP2.35
Rot. Bonds3

About [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate

[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate (PubChem CID 95807047) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate
PubChem CID95807047
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate
SMILESCN1C(=O)[C@@H](OC(=O)c2cccnc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-20-14(11-4-6-13(18)7-5-11)9-15(16(20)21)23-17(22)12-3-2-8-19-10-12/h2-8,10,14-15H,9H2,1H3/t14-,15-/m0/s1
InChIKeyVRVYKSSIWKIGSY-GJZGRUSLSA-N
XLogP2.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate (CID 95807047) is [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate is CN1C(=O)[C@@H](OC(=O)c2cccnc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate?
The InChIKey is VRVYKSSIWKIGSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-20-14(11-4-6-13(18)7-5-11)9-15(16(20)21)23-17(22)12-3-2-8-19-10-12/h2-8,10,14-15H,9H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate?
[(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 95807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).