1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid

C9H16N2O5S — CID 107435503

IUPAC1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)5-17(15,16)11-4-8(12)10-3-7(11)9(13)14/h6-7H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyXKWDAIYYSRXLER-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.14
Rot. Bonds4

About 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid

1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107435503) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107435503
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)5-17(15,16)11-4-8(12)10-3-7(11)9(13)14/h6-7H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyXKWDAIYYSRXLER-UHFFFAOYSA-N
XLogP-1.14
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid (CID 107435503) is 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid is CC(C)CS(=O)(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XKWDAIYYSRXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(2)5-17(15,16)11-4-8(12)10-3-7(11)9(13)14/h6-7H,3-5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107435503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).