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

C7H9N2O4S- — CID 91287062

IUPAC[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite
SMILESN#CC1CCCN1C(=O)COS(=O)[O-]
InChIInChI=1S/C7H10N2O4S/c8-4-6-2-1-3-9(6)7(10)5-13-14(11)12/h6H,1-3,5H2,(H,11,12)/p-1
InChIKeyCBLAZYAIVVKWFT-UHFFFAOYSA-M
MW217.23 g/mol
LogP-0.69
Rot. Bonds3

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

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite (PubChem CID 91287062) has the molecular formula C7H9N2O4S- and a molecular weight of 217.23 g/mol. Its IUPAC name is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite.

Molecular Properties

Compound Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite
PubChem CID91287062
Molecular FormulaC7H9N2O4S-
Molecular Weight217.23 g/mol
Exact Mass217.03
IUPAC Name[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite
SMILESN#CC1CCCN1C(=O)COS(=O)[O-]
InChIInChI=1S/C7H10N2O4S/c8-4-6-2-1-3-9(6)7(10)5-13-14(11)12/h6H,1-3,5H2,(H,11,12)/p-1
InChIKeyCBLAZYAIVVKWFT-UHFFFAOYSA-M
XLogP-0.69
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] methanesulfonate
CID 87251070
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
(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
(2S)-1-[3-(methylamino)but-3-enoyl]pyrrolidine-2-carbonitrile
CID 59269846
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
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
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite?
The IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite (CID 91287062) is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite.
What is the SMILES notation for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite?
The canonical SMILES for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite is N#CC1CCCN1C(=O)COS(=O)[O-].
What is the InChIKey of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite?
The InChIKey is CBLAZYAIVVKWFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2O4S/c8-4-6-2-1-3-9(6)7(10)5-13-14(11)12/h6H,1-3,5H2,(H,11,12)/p-1.
What are the key properties of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite?
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl] sulfite has a molecular weight of 217.23 g/mol, XLogP of -0.69, 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] sulfite is sourced from PubChem (CID 91287062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).