(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C6H11NO4 — CID 89313247

IUPAC(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESC[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1[O-]
InChIInChI=1S/C6H11NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-10H,1H3/t3-,4+,5-,6-/m1/s1
InChIKeyJRDZYWIJUULCTH-JGWLITMVSA-N
MW161.16 g/mol
LogP-1.95
Rot. Bonds1

About (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 89313247) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID89313247
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESC[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1[O-]
InChIInChI=1S/C6H11NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-10H,1H3/t3-,4+,5-,6-/m1/s1
InChIKeyJRDZYWIJUULCTH-JGWLITMVSA-N
XLogP-1.95
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 89313247) is (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is C[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1[O-].
What is the InChIKey of (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is JRDZYWIJUULCTH-JGWLITMVSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-10H,1H3/t3-,4+,5-,6-/m1/s1.
What are the key properties of (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 161.16 g/mol, XLogP of -1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 89313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).