(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C20H24FN5O2 — CID 11977760

About (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11977760) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 11977760
• Molecular Formula: C20H24FN5O2
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.19
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2Cc1cccc(F)c1
• InChI: InChI=1S/C20H24FN5O2/c21-14-4-1-3-13(7-14)10-26-16-8-18(20(26)28)24(11-16)12-17(23)19(27)25-6-2-5-15(25)9-22/h1,3-4,7,15-18H,2,5-6,8,10-12,23H2/t15-,16+,17-,18+/m0/s1
• InChIKey: KHGZEGPHASWQKR-XWTMOSNGSA-N
• XLogP: 0.45
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 11977760) is (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2Cc1cccc(F)c1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

The InChIKey is KHGZEGPHASWQKR-XWTMOSNGSA-N. The full InChI is InChI=1S/C20H24FN5O2/c21-14-4-1-3-13(7-14)10-26-16-8-18(20(26)28)24(11-16)12-17(23)19(27)25-6-2-5-15(25)9-22/h1,3-4,7,15-18H,2,5-6,8,10-12,23H2/t15-,16+,17-,18+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 385.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11977760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).