methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate

C12H21NO5S — CID 114235836

IUPACmethyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H21NO5S/c1-9(12(15)18-3)10(2)19(16,17)8-11(14)13-6-4-5-7-13/h9-10H,4-8H2,1-3H3
InChIKeyHDICNZLNZMWNQQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.22
Rot. Bonds5

About methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate

methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate (PubChem CID 114235836) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate
PubChem CID114235836
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C12H21NO5S/c1-9(12(15)18-3)10(2)19(16,17)8-11(14)13-6-4-5-7-13/h9-10H,4-8H2,1-3H3
InChIKeyHDICNZLNZMWNQQ-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

2-(3-aminopentan-2-ylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236172
2-[3-(ethylamino)butan-2-ylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 114236176
2-(4-aminobutan-2-ylsulfonyl)-1-piperidin-1-ylethanone
CID 81195027
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
CID 114235832
methyl 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonyl-2-methylbutanoate
CID 114232365
4-(2-oxo-2-piperidin-1-ylethyl)sulfonylpentan-2-one
CID 114236346
methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
CID 114235838
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoic acid
CID 114236357
methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
CID 175966410
methyl (2R)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 99715442
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate?
The IUPAC name of methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate (CID 114235836) is methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate?
The canonical SMILES for methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate is COC(=O)C(C)C(C)S(=O)(=O)CC(=O)N1CCCC1.
What is the InChIKey of methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate?
The InChIKey is HDICNZLNZMWNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(12(15)18-3)10(2)19(16,17)8-11(14)13-6-4-5-7-13/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate?
methyl 2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate 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-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoate is sourced from PubChem (CID 114235836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).