(3S)-piperazine-1,3-dicarboxylic acid

C6H10N2O4 — CID 68637111

IUPAC(3S)-piperazine-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C6H10N2O4/c9-5(10)4-3-8(6(11)12)2-1-7-4/h4,7H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeySUDYQKKBKMGXKU-BYPYZUCNSA-N
MW174.16 g/mol
LogP-0.98
Rot. Bonds1

About (3S)-piperazine-1,3-dicarboxylic acid

(3S)-piperazine-1,3-dicarboxylic acid (PubChem CID 68637111) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is (3S)-piperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-piperazine-1,3-dicarboxylic acid
PubChem CID68637111
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name(3S)-piperazine-1,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C6H10N2O4/c9-5(10)4-3-8(6(11)12)2-1-7-4/h4,7H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeySUDYQKKBKMGXKU-BYPYZUCNSA-N
XLogP-0.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 54011056
4-phosphonopiperazine-2-carboxylic acid
CID 174302270
4-(4-methyl-1H-pyrrole-2-carbonyl)piperazine-2-carboxylic acid
CID 56880977
acetic acid;4-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 70074391
(2R)-4-(pyrazine-2-carbonyl)piperazine-2-carboxylic acid
CID 97169281
(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
CID 95545201
4-pentan-3-ylpiperazine-2-carboxylic acid
CID 112709856
(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
CID 138665349
pyrrolidine-1,3-dicarboxylic acid
CID 22258620
benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 174567901
(2S)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 97169312
(2R)-4-(2-methylsulfanylethyl)piperazine-2-carboxylic acid
CID 170266617

Frequently Asked Questions

What is the IUPAC name of (3S)-piperazine-1,3-dicarboxylic acid?
The IUPAC name of (3S)-piperazine-1,3-dicarboxylic acid (CID 68637111) is (3S)-piperazine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S)-piperazine-1,3-dicarboxylic acid?
The canonical SMILES for (3S)-piperazine-1,3-dicarboxylic acid is O=C(O)[C@@H]1CN(C(=O)O)CCN1.
What is the InChIKey of (3S)-piperazine-1,3-dicarboxylic acid?
The InChIKey is SUDYQKKBKMGXKU-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10N2O4/c9-5(10)4-3-8(6(11)12)2-1-7-4/h4,7H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1.
What are the key properties of (3S)-piperazine-1,3-dicarboxylic acid?
(3S)-piperazine-1,3-dicarboxylic acid has a molecular weight of 174.16 g/mol, XLogP of -0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-piperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 68637111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).