[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate

C8H12N2O4S — CID 87251070

IUPAC[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)N1CCCC1C#N
InChIInChI=1S/C8H12N2O4S/c1-15(12,13)14-6-8(11)10-4-2-3-7(10)5-9/h7H,2-4,6H2,1H3
InChIKeyFVYIXCACQZSKKL-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.52
Rot. Bonds3

About [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate (PubChem CID 87251070) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
PubChem CID87251070
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)N1CCCC1C#N
InChIInChI=1S/C8H12N2O4S/c1-15(12,13)14-6-8(11)10-4-2-3-7(10)5-9/h7H,2-4,6H2,1H3
InChIKeyFVYIXCACQZSKKL-UHFFFAOYSA-N
XLogP-0.52
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite
CID 91287062
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
1-(2-bromoacetyl)pyrrolidine-2-carbonitrile;propane
CID 142254427
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
(2S)-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonitrile
CID 73353424

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate (CID 87251070) is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)N1CCCC1C#N.
What is the InChIKey of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate?
The InChIKey is FVYIXCACQZSKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-15(12,13)14-6-8(11)10-4-2-3-7(10)5-9/h7H,2-4,6H2,1H3.
What are the key properties of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate?
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate has a molecular weight of 232.26 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 87251070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).