2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid

C8H16N2O2 — CID 96630875

IUPAC2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@@H](CC(=O)O)NCCN1C
InChIInChI=1S/C8H16N2O2/c1-6-7(5-8(11)12)9-3-4-10(6)2/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyDUQZXXUGWLOYID-NKWVEPMBSA-N
MW172.23 g/mol
LogP-0.25
Rot. Bonds2

About 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid

2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid (PubChem CID 96630875) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid
PubChem CID96630875
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@@H](CC(=O)O)NCCN1C
InChIInChI=1S/C8H16N2O2/c1-6-7(5-8(11)12)9-3-4-10(6)2/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyDUQZXXUGWLOYID-NKWVEPMBSA-N
XLogP-0.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid (CID 96630875) is 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid is C[C@H]1[C@@H](CC(=O)O)NCCN1C.
What is the InChIKey of 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid?
The InChIKey is DUQZXXUGWLOYID-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6-7(5-8(11)12)9-3-4-10(6)2/h6-7,9H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid?
2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid has a molecular weight of 172.23 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3,4-dimethylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 96630875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).