3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride

C9H20Cl2N2O3 — CID 140824403

IUPAC3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCOC[C@@H]1CNCCN1CCC(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O3.2ClH/c1-14-7-8-6-10-3-5-11(8)4-2-9(12)13;;/h8,10H,2-7H2,1H3,(H,12,13);2*1H/t8-;;/m0../s1
InChIKeyMKDMTJLISJIMAO-JZGIKJSDSA-N
MW275.18 g/mol
LogP0.22
Rot. Bonds5

About 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride

3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride (PubChem CID 140824403) has the molecular formula C9H20Cl2N2O3 and a molecular weight of 275.18 g/mol. Its IUPAC name is 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride
PubChem CID140824403
Molecular FormulaC9H20Cl2N2O3
Molecular Weight275.18 g/mol
Exact Mass274.09
IUPAC Name3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride
SMILESCOC[C@@H]1CNCCN1CCC(=O)O.Cl.Cl
InChIInChI=1S/C9H18N2O3.2ClH/c1-14-7-8-6-10-3-5-11(8)4-2-9(12)13;;/h8,10H,2-7H2,1H3,(H,12,13);2*1H/t8-;;/m0../s1
InChIKeyMKDMTJLISJIMAO-JZGIKJSDSA-N
XLogP0.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride (CID 140824403) is 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride is COC[C@@H]1CNCCN1CCC(=O)O.Cl.Cl.
What is the InChIKey of 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is MKDMTJLISJIMAO-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H18N2O3.2ClH/c1-14-7-8-6-10-3-5-11(8)4-2-9(12)13;;/h8,10H,2-7H2,1H3,(H,12,13);2*1H/t8-;;/m0../s1.
What are the key properties of 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride?
3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 275.18 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(methoxymethyl)piperazin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 140824403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).