3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride

C10H19ClN2O4 — CID 54599495

IUPAC3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O4.ClH/c13-9(14)1-3-11-5-7-12(8-6-11)4-2-10(15)16;/h1-8H2,(H,13,14)(H,15,16);1H
InChIKeyNXJPYPDTNLRYDG-UHFFFAOYSA-N
MW266.72 g/mol
LogP-0.02
Rot. Bonds6

About 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride

3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride (PubChem CID 54599495) has the molecular formula C10H19ClN2O4 and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride
PubChem CID54599495
Molecular FormulaC10H19ClN2O4
Molecular Weight266.72 g/mol
Exact Mass266.10
IUPAC Name3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O4.ClH/c13-9(14)1-3-11-5-7-12(8-6-11)4-2-10(15)16;/h1-8H2,(H,13,14)(H,15,16);1H
InChIKeyNXJPYPDTNLRYDG-UHFFFAOYSA-N
XLogP-0.02
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylpiperazin-1-yl)propanoic acid
CID 1395380
Ethylenediaminetetrapropionic acid
CID 105878
1,4-Bis(2-carboxyethyl)piperazine
CID 79733
3-[4-(2-Hydroxyethyl)piperazin-1-yl]propanoic acid
CID 2759314
3-(4-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
3-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 12203354
3-(4-Methylpiperazin-1-yl)propanoic acid hydrochloride
CID 12203355
3-(4-Ethylpiperazin-1-yl)propanoic acid
CID 3155212
3-(4-Ethylpiperazin-1-yl)propanoic acid dihydrochloride
CID 45074891
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 124220506
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 20984892
3-[4-(Trifluoromethyl)piperazin-1-yl]propanoic acid
CID 174410674

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride (CID 54599495) is 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride?
The InChIKey is NXJPYPDTNLRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4.ClH/c13-9(14)1-3-11-5-7-12(8-6-11)4-2-10(15)16;/h1-8H2,(H,13,14)(H,15,16);1H.
What are the key properties of 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride?
3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride has a molecular weight of 266.72 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 54599495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).