(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol

C19H30N2O5 — CID 167677819

IUPAC(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](C)C=[N+]([O-])[C@@H]1COCc1ccccc1.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO2.C5H11NO3/c1-11-8-15(16)14(12(11)2)10-17-9-13-6-4-3-5-7-13;7-2-3-5(9)4(8)1-6-3/h3-8,11-12,14H,9-10H2,1-2H3;3-9H,1-2H2/t11-,12+,14-;3-,4-,5-/m11/s1
InChIKeyVBQHROYOSVQBPV-QGFQWKHSSA-N
MW366.46 g/mol
LogP0.11
Rot. Bonds5

About (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 167677819) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID167677819
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESC[C@H]1[C@H](C)C=[N+]([O-])[C@@H]1COCc1ccccc1.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO2.C5H11NO3/c1-11-8-15(16)14(12(11)2)10-17-9-13-6-4-3-5-7-13;7-2-3-5(9)4(8)1-6-3/h3-8,11-12,14H,9-10H2,1-2H3;3-9H,1-2H2/t11-,12+,14-;3-,4-,5-/m11/s1
InChIKeyVBQHROYOSVQBPV-QGFQWKHSSA-N
XLogP0.11
TPSA108.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 167677819) is (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol is C[C@H]1[C@H](C)C=[N+]([O-])[C@@H]1COCc1ccccc1.OC[C@H]1NC[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is VBQHROYOSVQBPV-QGFQWKHSSA-N. The full InChI is InChI=1S/C14H19NO2.C5H11NO3/c1-11-8-15(16)14(12(11)2)10-17-9-13-6-4-3-5-7-13;7-2-3-5(9)4(8)1-6-3/h3-8,11-12,14H,9-10H2,1-2H3;3-9H,1-2H2/t11-,12+,14-;3-,4-,5-/m11/s1.
What are the key properties of (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 366.46 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dimethyl-1-oxido-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium;(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 167677819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).