(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

C21H25NO5 — CID 11462881

IUPAC(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCOCO[C@@H]1C=[N+]([O-])[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-24-16-27-20-12-22(23)19(15-25-13-17-8-4-2-5-9-17)21(20)26-14-18-10-6-3-7-11-18/h2-12,19-21H,13-16H2,1H3/t19-,20-,21-/m1/s1
InChIKeyJULJKTMQXIIEPB-NJDAHSKKSA-N
MW371.43 g/mol
LogP2.74
Rot. Bonds10

About (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 11462881) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID11462881
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILESCOCO[C@@H]1C=[N+]([O-])[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-24-16-27-20-12-22(23)19(15-25-13-17-8-4-2-5-9-17)21(20)26-14-18-10-6-3-7-11-18/h2-12,19-21H,13-16H2,1H3/t19-,20-,21-/m1/s1
InChIKeyJULJKTMQXIIEPB-NJDAHSKKSA-N
XLogP2.74
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
(3aR,5aR,8aR,8bS)-2,2-dimethyl-7-phenyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole
CID 398124
Mveveebnmblbjg-pmacekpbsa-
CID 10860732
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 46188976
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 90180939
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 135014117
(3R,4R)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 135019297
(2R,3S,4R)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 139258429
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
(NE)-N-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylidene]hydroxylamine
CID 10912415

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 11462881) is (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is COCO[C@@H]1C=[N+]([O-])[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is JULJKTMQXIIEPB-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H25NO5/c1-24-16-27-20-12-22(23)19(15-25-13-17-8-4-2-5-9-17)21(20)26-14-18-10-6-3-7-11-18/h2-12,19-21H,13-16H2,1H3/t19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 371.43 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 11462881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).