(2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

C22H27FN4O2 — CID 58253439

About (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253439) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253439
• Molecular Formula: C22H27FN4O2
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.21
• IUPAC Name: (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• SMILES: C[C@H](c1cccc(F)c1)N1C(=O)[C@H]2CC1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C22H27FN4O2/c1-14(21(28)26-8-4-7-18(26)11-24)12-25-13-19-10-20(25)22(29)27(19)15(2)16-5-3-6-17(23)9-16/h3,5-6,9,14-15,18-20H,4,7-8,10,12-13H2,1-2H3/t14-,15+,18-,19?,20+/m0/s1
• InChIKey: CKRMAAPQDJKJEJ-CLINHQSQSA-N
• XLogP: 2.32
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 58253439) is (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is C[C@H](c1cccc(F)c1)N1C(=O)[C@H]2CC1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is CKRMAAPQDJKJEJ-CLINHQSQSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14(21(28)26-8-4-7-18(26)11-24)12-25-13-19-10-20(25)22(29)27(19)15(2)16-5-3-6-17(23)9-16/h3,5-6,9,14-15,18-20H,4,7-8,10,12-13H2,1-2H3/t14-,15+,18-,19?,20+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 398.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).