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

C12H17N5O5 — CID 68991454

IUPAC(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
SMILESCC(=O)c1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1
InChIInChI=1S/C12H17N5O5/c1-8(18)10-7-16(14-13-10)3-2-9-6-15(11(19)20)4-5-17(9)12(21)22/h7,9H,2-6H2,1H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyASHBPTADMQIGJZ-SECBINFHSA-N
MW311.30 g/mol
LogP0.21
Rot. Bonds4

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

(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68991454) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68991454
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
SMILESCC(=O)c1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1
InChIInChI=1S/C12H17N5O5/c1-8(18)10-7-16(14-13-10)3-2-9-6-15(11(19)20)4-5-17(9)12(21)22/h7,9H,2-6H2,1H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyASHBPTADMQIGJZ-SECBINFHSA-N
XLogP0.21
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid (CID 68991454) is (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid is CC(=O)c1cn(CC[C@@H]2CN(C(=O)O)CCN2C(=O)O)nn1.
What is the InChIKey of (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is ASHBPTADMQIGJZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-8(18)10-7-16(14-13-10)3-2-9-6-15(11(19)20)4-5-17(9)12(21)22/h7,9H,2-6H2,1H3,(H,19,20)(H,21,22)/t9-/m1/s1.
What are the key properties of (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68991454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).