1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid

C11H20N2O5S — CID 107435546

IUPAC1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)4-5-19(17,18)13-7-9(14)12-6-8(13)10(15)16/h8H,4-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyQBUZUEOUTNESCD-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.36
Rot. Bonds4

About 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid

1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107435546) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107435546
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)(C)CCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)4-5-19(17,18)13-7-9(14)12-6-8(13)10(15)16/h8H,4-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyQBUZUEOUTNESCD-UHFFFAOYSA-N
XLogP-0.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid (CID 107435546) is 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid is CC(C)(C)CCS(=O)(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is QBUZUEOUTNESCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(2,3)4-5-19(17,18)13-7-9(14)12-6-8(13)10(15)16/h8H,4-7H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107435546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).