(2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

C21H23N5O2 — CID 58253565

About (2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253565) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-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,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• PubChem CID: 58253565
• Molecular Formula: C21H23N5O2
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.19
• IUPAC Name: (2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
• SMILES: [C-]#[N+]c1ccc(N2C(=O)[C@H]3C[C@@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1
• InChI: InChI=1S/C21H23N5O2/c1-14(20(27)25-9-3-4-17(25)11-22)12-24-13-18-10-19(24)21(28)26(18)16-7-5-15(23-2)6-8-16/h5-8,14,17-19H,3-4,9-10,12-13H2,1H3/t14-,17-,18+,19+/m0/s1
• InChIKey: SUXKQHFGUUOXDG-WQANXHIZSA-N
• XLogP: 2.18
• TPSA: 72.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-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,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 58253565) is (2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-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,4R)-5-(4-isocyanophenyl)-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,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is [C-]#[N+]c1ccc(N2C(=O)[C@H]3C[C@@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.

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

The InChIKey is SUXKQHFGUUOXDG-WQANXHIZSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14(20(27)25-9-3-4-17(25)11-22)12-24-13-18-10-19(24)21(28)26(18)16-7-5-15(23-2)6-8-16/h5-8,14,17-19H,3-4,9-10,12-13H2,1H3/t14-,17-,18+,19+/m0/s1.

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

(2S)-1-[(2S)-3-[(1R,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.18, 4 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,4R)-5-(4-isocyanophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).