3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid

C11H22N2O2 — CID 164888568

IUPAC3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC[C@@H]1CN(CC(C)(C)C(=O)O)[C@@H](C)CN1
InChIInChI=1S/C11H22N2O2/c1-8-6-13(9(2)5-12-8)7-11(3,4)10(14)15/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyJVFPQLLDYQKTIQ-BDAKNGLRSA-N
MW214.31 g/mol
LogP0.78
Rot. Bonds3

About 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid

3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 164888568) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID164888568
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC[C@@H]1CN(CC(C)(C)C(=O)O)[C@@H](C)CN1
InChIInChI=1S/C11H22N2O2/c1-8-6-13(9(2)5-12-8)7-11(3,4)10(14)15/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyJVFPQLLDYQKTIQ-BDAKNGLRSA-N
XLogP0.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid (CID 164888568) is 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid is C[C@@H]1CN(CC(C)(C)C(=O)O)[C@@H](C)CN1.
What is the InChIKey of 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is JVFPQLLDYQKTIQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8-6-13(9(2)5-12-8)7-11(3,4)10(14)15/h8-9,12H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 164888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).