(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid

C13H19N5O6 — CID 68986560

IUPAC(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCC(=O)OCc1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1
InChIInChI=1S/C13H19N5O6/c1-9(19)24-8-10-6-17(15-14-10)3-2-11-7-16(12(20)21)4-5-18(11)13(22)23/h6,11H,2-5,7-8H2,1H3,(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyGASYYEXSMAOVPH-LLVKDONJSA-N
MW341.32 g/mol
LogP0.07
Rot. Bonds5

About (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68986560) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68986560
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCC(=O)OCc1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1
InChIInChI=1S/C13H19N5O6/c1-9(19)24-8-10-6-17(15-14-10)3-2-11-7-16(12(20)21)4-5-18(11)13(22)23/h6,11H,2-5,7-8H2,1H3,(H,20,21)(H,22,23)/t11-/m1/s1
InChIKeyGASYYEXSMAOVPH-LLVKDONJSA-N
XLogP0.07
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid (CID 68986560) is (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid is CC(=O)OCc1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1.
What is the InChIKey of (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is GASYYEXSMAOVPH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-9(19)24-8-10-6-17(15-14-10)3-2-11-7-16(12(20)21)4-5-18(11)13(22)23/h6,11H,2-5,7-8H2,1H3,(H,20,21)(H,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 341.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68986560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).