1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid

C9H17N3O3 — CID 21341642

IUPAC1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid
SMILESCNCC(=O)N1CCN(C)C(C(=O)O)C1
InChIInChI=1S/C9H17N3O3/c1-10-5-8(13)12-4-3-11(2)7(6-12)9(14)15/h7,10H,3-6H2,1-2H3,(H,14,15)
InChIKeyGQKHBXSHEKYRQL-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.57
Rot. Bonds3

About 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid

1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid (PubChem CID 21341642) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid
PubChem CID21341642
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid
SMILESCNCC(=O)N1CCN(C)C(C(=O)O)C1
InChIInChI=1S/C9H17N3O3/c1-10-5-8(13)12-4-3-11(2)7(6-12)9(14)15/h7,10H,3-6H2,1-2H3,(H,14,15)
InChIKeyGQKHBXSHEKYRQL-UHFFFAOYSA-N
XLogP-1.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid (CID 21341642) is 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid is CNCC(=O)N1CCN(C)C(C(=O)O)C1.
What is the InChIKey of 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid?
The InChIKey is GQKHBXSHEKYRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-10-5-8(13)12-4-3-11(2)7(6-12)9(14)15/h7,10H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid?
1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(methylamino)acetyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 21341642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).