(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium

C15H22N2O6 — CID 139084041

IUPAC(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.C[C@@H](Oc1ccc(OCC(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C11H12O6.C4H10N2/c1-7(11(14)15)17-9-4-2-8(3-5-9)16-6-10(12)13;1-2-6-4-3-5-1/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15);5-6H,1-4H2/t7-;/m1./s1
InChIKeyMEOSKRBWQGAGHN-OGFXRTJISA-N
MW326.35 g/mol
LogP-4.54
Rot. Bonds6

About (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium

(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium (PubChem CID 139084041) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium.

Molecular Properties

Compound Name(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium
PubChem CID139084041
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium
SMILESC1C[NH2+]CC[NH2+]1.C[C@@H](Oc1ccc(OCC(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C11H12O6.C4H10N2/c1-7(11(14)15)17-9-4-2-8(3-5-9)16-6-10(12)13;1-2-6-4-3-5-1/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15);5-6H,1-4H2/t7-;/m1./s1
InChIKeyMEOSKRBWQGAGHN-OGFXRTJISA-N
XLogP-4.54
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-4.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
2-(4-chlorophenoxy)propanoate
CID 4556388
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-(4-tert-butylphenoxy)propanoate
CID 71431991
lithium 2-(4-methylphenoxy)acetate
CID 19205665
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
2-(4-dimethoxyphosphoryloxyphenoxy)propanoate
CID 57363896
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
2-[4-[(Z)-[[(2R)-2-naphthalen-2-yloxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 7167427

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium?
The IUPAC name of (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium (CID 139084041) is (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium.
What is the SMILES notation for (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium?
The canonical SMILES for (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium is C1C[NH2+]CC[NH2+]1.C[C@@H](Oc1ccc(OCC(=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium?
The InChIKey is MEOSKRBWQGAGHN-OGFXRTJISA-N. The full InChI is InChI=1S/C11H12O6.C4H10N2/c1-7(11(14)15)17-9-4-2-8(3-5-9)16-6-10(12)13;1-2-6-4-3-5-1/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15);5-6H,1-4H2/t7-;/m1./s1.
What are the key properties of (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium?
(2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium has a molecular weight of 326.35 g/mol, XLogP of -4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(carboxylatomethoxy)phenoxy]propanoate;piperazine-1,4-diium is sourced from PubChem (CID 139084041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).