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

C14H20N4O2 — CID 58253236

IUPAC(2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C(=O)[C@H]2C[C@@H]1CN2)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H20N4O2/c1-9(13(19)17-4-2-3-10(17)6-15)8-18-11-5-12(14(18)20)16-7-11/h9-12,16H,2-5,7-8H2,1H3/t9-,10-,11+,12+/m0/s1
InChIKeyZDAKZSBZOMXDAB-NNYUYHANSA-N
MW276.34 g/mol
LogP-0.29
Rot. Bonds3

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

(2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253236) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID58253236
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C(=O)[C@H]2C[C@@H]1CN2)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H20N4O2/c1-9(13(19)17-4-2-3-10(17)6-15)8-18-11-5-12(14(18)20)16-7-11/h9-12,16H,2-5,7-8H2,1H3/t9-,10-,11+,12+/m0/s1
InChIKeyZDAKZSBZOMXDAB-NNYUYHANSA-N
XLogP-0.29
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 58253236) is (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is C[C@@H](CN1C(=O)[C@H]2C[C@@H]1CN2)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZDAKZSBZOMXDAB-NNYUYHANSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9(13(19)17-4-2-3-10(17)6-15)8-18-11-5-12(14(18)20)16-7-11/h9-12,16H,2-5,7-8H2,1H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-[(1R,4R)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).