1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile

C18H17N3O2 — CID 129481063

IUPAC1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O
InChIInChI=1S/C18H17N3O2/c19-11-16-7-4-9-20(18(16)23)12-14-8-10-21(13-14)17(22)15-5-2-1-3-6-15/h1-7,9,14H,8,10,12-13H2/t14-/m1/s1
InChIKeyFJSRTGRPSIUMOL-CQSZACIVSA-N
MW307.35 g/mol
LogP1.88
Rot. Bonds3

About 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile

1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 129481063) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID129481063
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O
InChIInChI=1S/C18H17N3O2/c19-11-16-7-4-9-20(18(16)23)12-14-8-10-21(13-14)17(22)15-5-2-1-3-6-15/h1-7,9,14H,8,10,12-13H2/t14-/m1/s1
InChIKeyFJSRTGRPSIUMOL-CQSZACIVSA-N
XLogP1.88
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile (CID 129481063) is 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile is N#Cc1cccn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O.
What is the InChIKey of 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is FJSRTGRPSIUMOL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-16-7-4-9-20(18(16)23)12-14-8-10-21(13-14)17(22)15-5-2-1-3-6-15/h1-7,9,14H,8,10,12-13H2/t14-/m1/s1.
What are the key properties of 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 129481063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).