1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile

C14H16N4O2 — CID 91003836

IUPAC1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C=CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H16N4O2/c15-9-11-3-1-7-17(11)13(19)5-6-14(20)18-8-2-4-12(18)10-16/h5-6,11-12H,1-4,7-8H2/t11-,12?/m0/s1
InChIKeyHWSFHTOIAWHECQ-PXYINDEMSA-N
MW272.31 g/mol
LogP0.57
Rot. Bonds2

About 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile

1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile (PubChem CID 91003836) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
PubChem CID91003836
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C=CC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H16N4O2/c15-9-11-3-1-7-17(11)13(19)5-6-14(20)18-8-2-4-12(18)10-16/h5-6,11-12H,1-4,7-8H2/t11-,12?/m0/s1
InChIKeyHWSFHTOIAWHECQ-PXYINDEMSA-N
XLogP0.57
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-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

Related Compounds

(2S)-1-[(E)-4-[(2R)-2-cyanocyclopentyl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 70321118
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
(2S)-1-acetylazepane-2-carbonitrile
CID 125042026
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
2-cyano-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159844
(2S)-1-(2-hydroxy-2-methoxyacetyl)pyrrolidine-2-carbonitrile
CID 11978098
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile (CID 91003836) is 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C=CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
The InChIKey is HWSFHTOIAWHECQ-PXYINDEMSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-9-11-3-1-7-17(11)13(19)5-6-14(20)18-8-2-4-12(18)10-16/h5-6,11-12H,1-4,7-8H2/t11-,12?/m0/s1.
What are the key properties of 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile?
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).