2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile

C11H16FN3O — CID 162736833

IUPAC2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@@H]1CNCCN1CC(=O)/C=C/CF
InChIInChI=1S/C11H16FN3O/c12-4-1-2-11(16)9-15-7-6-14-8-10(15)3-5-13/h1-2,10,14H,3-4,6-9H2/b2-1+/t10-/m1/s1
InChIKeyKYDQARWYUSDBDL-TXXBHVLJSA-N
MW225.27 g/mol
LogP0.27
Rot. Bonds5

About 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile

2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile (PubChem CID 162736833) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile
PubChem CID162736833
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@@H]1CNCCN1CC(=O)/C=C/CF
InChIInChI=1S/C11H16FN3O/c12-4-1-2-11(16)9-15-7-6-14-8-10(15)3-5-13/h1-2,10,14H,3-4,6-9H2/b2-1+/t10-/m1/s1
InChIKeyKYDQARWYUSDBDL-TXXBHVLJSA-N
XLogP0.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile (CID 162736833) is 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile is N#CC[C@@H]1CNCCN1CC(=O)/C=C/CF.
What is the InChIKey of 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile?
The InChIKey is KYDQARWYUSDBDL-TXXBHVLJSA-N. The full InChI is InChI=1S/C11H16FN3O/c12-4-1-2-11(16)9-15-7-6-14-8-10(15)3-5-13/h1-2,10,14H,3-4,6-9H2/b2-1+/t10-/m1/s1.
What are the key properties of 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile?
2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile has a molecular weight of 225.27 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 162736833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).