2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid

C15H28N2O6+2 — CID 87562594

IUPAC2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)([N+]1(CCO)CCCC1)[N+]1(CCO)CCCC1
InChIInChI=1S/C15H26N2O6/c18-11-9-16(5-1-2-6-16)15(13(20)21,14(22)23)17(10-12-19)7-3-4-8-17/h18-19H,1-12H2/p+2
InChIKeyANXUOADNICZDDM-UHFFFAOYSA-P
MW332.40 g/mol
LogP-0.94
Rot. Bonds8

About 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid

2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid (PubChem CID 87562594) has the molecular formula C15H28N2O6+2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid.

Molecular Properties

Compound Name2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid
PubChem CID87562594
Molecular FormulaC15H28N2O6+2
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Name2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)([N+]1(CCO)CCCC1)[N+]1(CCO)CCCC1
InChIInChI=1S/C15H26N2O6/c18-11-9-16(5-1-2-6-16)15(13(20)21,14(22)23)17(10-12-19)7-3-4-8-17/h18-19H,1-12H2/p+2
InChIKeyANXUOADNICZDDM-UHFFFAOYSA-P
XLogP-0.94
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one
CID 54308879
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
CID 134818001
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
CID 21126788
2-(1-oxidoazetidin-1-ium-1-yl)ethanol
CID 88646695
1-(5-amino-5-oxopentyl)pyrrolidin-1-ium-1-carboxylic acid
CID 67833463
2-(1-heptylpiperidin-1-ium-1-yl)ethanol
CID 21152839
2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid
CID 19084840
6-(1-methylpiperidin-1-ium-1-yl)hexan-1-ol bromide
CID 89439291
1-oxidopyrrolidin-1-ium-1-carboxylic acid
CID 87105771
2-[tert-butyl(cyclopentyl)amino]acetic acid
CID 79268396
2-[1-(2-hydroxyethyl)-2-oxoimidazolidin-1-ium-1-yl]acetic acid
CID 59866609

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid?
The IUPAC name of 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid (CID 87562594) is 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid.
What is the SMILES notation for 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid?
The canonical SMILES for 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid is O=C(O)C(C(=O)O)([N+]1(CCO)CCCC1)[N+]1(CCO)CCCC1.
What is the InChIKey of 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid?
The InChIKey is ANXUOADNICZDDM-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H26N2O6/c18-11-9-16(5-1-2-6-16)15(13(20)21,14(22)23)17(10-12-19)7-3-4-8-17/h18-19H,1-12H2/p+2.
What are the key properties of 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid?
2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid has a molecular weight of 332.40 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid is sourced from PubChem (CID 87562594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).