(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile

C15H17N3O2 — CID 70321118

IUPAC(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCC1C(=O)/C=C/C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C15H17N3O2/c16-9-11-3-1-5-13(11)14(19)6-7-15(20)18-8-2-4-12(18)10-17/h6-7,11-13H,1-5,8H2/b7-6+/t11-,12-,13?/m0/s1
InChIKeyYEGLOHUCNHVZNP-GMNQXIMNSA-N
MW271.32 g/mol
LogP1.57
Rot. Bonds3

About (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile (PubChem CID 70321118) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
PubChem CID70321118
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCC1C(=O)/C=C/C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C15H17N3O2/c16-9-11-3-1-5-13(11)14(19)6-7-15(20)18-8-2-4-12(18)10-17/h6-7,11-13H,1-5,8H2/b7-6+/t11-,12-,13?/m0/s1
InChIKeyYEGLOHUCNHVZNP-GMNQXIMNSA-N
XLogP1.57
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile (CID 70321118) is (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCC1C(=O)/C=C/C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The InChIKey is YEGLOHUCNHVZNP-GMNQXIMNSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-9-11-3-1-5-13(11)14(19)6-7-15(20)18-8-2-4-12(18)10-17/h6-7,11-13H,1-5,8H2/b7-6+/t11-,12-,13?/m0/s1.
What are the key properties of (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70321118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).