1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid

C9H16N2O5S — CID 107439659

IUPAC1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
SMILESCS(=O)(=O)CCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)4-2-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyXGMZCCBQDSWPAD-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.69
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid

1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439659) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107439659
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
SMILESCS(=O)(=O)CCCN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)4-2-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyXGMZCCBQDSWPAD-UHFFFAOYSA-N
XLogP-1.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-octyl-5-oxopiperazine-2-carboxylic acid
CID 107439699
5-oxo-1-pent-4-ynylpiperazine-2-carboxylic acid
CID 107439682
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
CID 107439843
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980
1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
CID 107435343
4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
CID 82905864
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439547
1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435546
5-oxo-1-sulfamoylpiperazine-2-carboxylic acid
CID 107435429
1-[3-(methanesulfonamido)propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106340351
1-(methylsulfamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435552

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid (CID 107439659) is 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid is CS(=O)(=O)CCCN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XGMZCCBQDSWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17(15,16)4-2-3-11-6-8(12)10-5-7(11)9(13)14/h7H,2-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid?
1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of -1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).