3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione

C8H14NO5+ — CID 19962227

IUPAC3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione
SMILESO=C1CC(O)C(=O)[N+]1(CCO)CCO
InChIInChI=1S/C8H14NO5/c10-3-1-9(2-4-11)7(13)5-6(12)8(9)14/h6,10-12H,1-5H2/q+1
InChIKeyJSMJCEJXSJQCTJ-UHFFFAOYSA-N
MW204.20 g/mol
LogP-2.39
Rot. Bonds4

About 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione

3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione (PubChem CID 19962227) has the molecular formula C8H14NO5+ and a molecular weight of 204.20 g/mol. Its IUPAC name is 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione
PubChem CID19962227
Molecular FormulaC8H14NO5+
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione
SMILESO=C1CC(O)C(=O)[N+]1(CCO)CCO
InChIInChI=1S/C8H14NO5/c10-3-1-9(2-4-11)7(13)5-6(12)8(9)14/h6,10-12H,1-5H2/q+1
InChIKeyJSMJCEJXSJQCTJ-UHFFFAOYSA-N
XLogP-2.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione?
The IUPAC name of 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione (CID 19962227) is 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione is O=C1CC(O)C(=O)[N+]1(CCO)CCO.
What is the InChIKey of 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione?
The InChIKey is JSMJCEJXSJQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO5/c10-3-1-9(2-4-11)7(13)5-6(12)8(9)14/h6,10-12H,1-5H2/q+1.
What are the key properties of 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione?
3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione has a molecular weight of 204.20 g/mol, XLogP of -2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,1-bis(2-hydroxyethyl)pyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 19962227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).