1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid

C9H14N2O4S — CID 83075193

IUPAC1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)CC#N
InChIInChI=1S/C9H14N2O4S/c1-2-9(8(12)13)4-3-6-11(9)16(14,15)7-5-10/h2-4,6-7H2,1H3,(H,12,13)
InChIKeyKQALZTQRIUMURQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.17
Rot. Bonds4

About 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83075193) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83075193
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)CC#N
InChIInChI=1S/C9H14N2O4S/c1-2-9(8(12)13)4-3-6-11(9)16(14,15)7-5-10/h2-4,6-7H2,1H3,(H,12,13)
InChIKeyKQALZTQRIUMURQ-UHFFFAOYSA-N
XLogP0.17
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075904
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(2-methylpropylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977418
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(2-ethoxy-2-oxoethyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977413
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
1-benzylsulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977394

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83075193) is 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)CC#N.
What is the InChIKey of 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is KQALZTQRIUMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-2-9(8(12)13)4-3-6-11(9)16(14,15)7-5-10/h2-4,6-7H2,1H3,(H,12,13).
What are the key properties of 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).