3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid

C9H14N2O3S — CID 82235032

IUPAC3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
SMILESO=C1CN(C2(C(=O)O)CCSC2)CCN1
InChIInChI=1S/C9H14N2O3S/c12-7-5-11(3-2-10-7)9(8(13)14)1-4-15-6-9/h1-6H2,(H,10,12)(H,13,14)
InChIKeyQOASKXLJTLSHLX-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.62
Rot. Bonds2

About 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid

3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid (PubChem CID 82235032) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
PubChem CID82235032
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
SMILESO=C1CN(C2(C(=O)O)CCSC2)CCN1
InChIInChI=1S/C9H14N2O3S/c12-7-5-11(3-2-10-7)9(8(13)14)1-4-15-6-9/h1-6H2,(H,10,12)(H,13,14)
InChIKeyQOASKXLJTLSHLX-UHFFFAOYSA-N
XLogP-0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azocan-1-yl)thiolane-3-carboxylic acid
CID 82235043
3-(2-oxoazepan-1-yl)thiolane-3-carboxylic acid
CID 82235142
3-(4-methoxypiperidin-1-yl)thiolane-3-carboxylic acid
CID 82236433
3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
CID 82235801
1-(3-oxopiperazine-1-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63126262
6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
CID 100960085
4-acetylpiperazin-2-one
CID 12744517
3-(2-oxopyrimidin-1-yl)thiane-3-carboxylic acid
CID 82235928
4-[1-(4-methylphenyl)cyclobutyl]piperazin-2-one
CID 59019854
4-(4-methylpiperidine-4-carbonyl)piperazin-2-one
CID 63121367
3-methyl-1-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 61292826
4-(morpholine-4-carbonyl)piperazin-2-one
CID 112722940

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid (CID 82235032) is 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid is O=C1CN(C2(C(=O)O)CCSC2)CCN1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid?
The InChIKey is QOASKXLJTLSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c12-7-5-11(3-2-10-7)9(8(13)14)1-4-15-6-9/h1-6H2,(H,10,12)(H,13,14).
What are the key properties of 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid?
3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid is sourced from PubChem (CID 82235032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).