(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid

C8H16N2O2 — CID 68968098

IUPAC(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1C
InChIInChI=1S/C8H16N2O2/c1-6-4-10(8(11)12)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3,(H,11,12)/t6-,7+
InChIKeyXCKSCFSUWLYZAE-KNVOCYPGSA-N
MW172.23 g/mol
LogP0.69
Rot. Bonds

About (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid

(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid (PubChem CID 68968098) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
PubChem CID68968098
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H](C)N1C
InChIInChI=1S/C8H16N2O2/c1-6-4-10(8(11)12)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3,(H,11,12)/t6-,7+
InChIKeyXCKSCFSUWLYZAE-KNVOCYPGSA-N
XLogP0.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid (CID 68968098) is (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@H](C)N1C.
What is the InChIKey of (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid?
The InChIKey is XCKSCFSUWLYZAE-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6-4-10(8(11)12)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3,(H,11,12)/t6-,7+.
What are the key properties of (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid?
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid has a molecular weight of 172.23 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68968098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).