1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid

C10H16N2O7S — CID 107435343

IUPAC1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
SMILESCOC(=O)CCCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-19-9(14)3-2-4-20(17,18)12-6-8(13)11-5-7(12)10(15)16/h7H,2-6H2,1H3,(H,11,13)(H,15,16)
InChIKeyOPLJIDVHVZAEPH-UHFFFAOYSA-N
MW308.31 g/mol
LogP-1.85
Rot. Bonds6

About 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid

1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 107435343) has the molecular formula C10H16N2O7S and a molecular weight of 308.31 g/mol. Its IUPAC name is 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
PubChem CID107435343
Molecular FormulaC10H16N2O7S
Molecular Weight308.31 g/mol
Exact Mass308.07
IUPAC Name1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
SMILESCOC(=O)CCCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H16N2O7S/c1-19-9(14)3-2-4-20(17,18)12-6-8(13)11-5-7(12)10(15)16/h7H,2-6H2,1H3,(H,11,13)(H,15,16)
InChIKeyOPLJIDVHVZAEPH-UHFFFAOYSA-N
XLogP-1.85
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435546
methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate
CID 66061324
1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435503
1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435332
5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid
CID 107435376
1-(methylsulfamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435552
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
CID 122070228
5-oxo-1-sulfamoylpiperazine-2-carboxylic acid
CID 107435429
5-oxo-1-(propan-2-ylsulfamoyl)piperazine-2-carboxylic acid
CID 107435281
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 61460139
(4R)-3-(3-methoxy-3-oxopropyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 54951256

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid (CID 107435343) is 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid is COC(=O)CCCS(=O)(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is OPLJIDVHVZAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O7S/c1-19-9(14)3-2-4-20(17,18)12-6-8(13)11-5-7(12)10(15)16/h7H,2-6H2,1H3,(H,11,13)(H,15,16).
What are the key properties of 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid?
1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107435343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).