methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate

C12H21NO5S — CID 114235838

IUPACmethyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H21NO5S/c1-12(2,11(15)18-3)9-19(16,17)8-10(14)13-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyQKBLGFPOBNVIKP-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.22
Rot. Bonds5

About methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate

methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate (PubChem CID 114235838) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
PubChem CID114235838
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H21NO5S/c1-12(2,11(15)18-3)9-19(16,17)8-10(14)13-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyQKBLGFPOBNVIKP-UHFFFAOYSA-N
XLogP0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate
CID 114235836
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
methyl 2-hydroxy-2-methyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 104645030
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177
methyl 2,2-dimethyl-3-(2-piperidin-1-ylpropylamino)propanoate
CID 79623548
methyl 2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonylacetate
CID 64636534
2-(3-hydroxypropylsulfonyl)-1-piperidin-1-ylethanone
CID 82181863
1-(azepan-1-yl)-2-(3-hydroxypropylsulfonyl)ethanone
CID 82181869
2-[3-(ethylamino)butan-2-ylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 114236176
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate (CID 114235838) is methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)CC(=O)N1CCCC1.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate?
The InChIKey is QKBLGFPOBNVIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,11(15)18-3)9-19(16,17)8-10(14)13-6-4-5-7-13/h4-9H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate?
methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate has a molecular weight of 291.37 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate is sourced from PubChem (CID 114235838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).