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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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).