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

C26H27NO4 — CID 10938638

IUPAC(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26H,17-20H2/t24-,25+,26-/m1/s1
InChIKeyFYVRCXABOYBHKY-UODIDJSMSA-N
MW417.50 g/mol
LogP4.34
Rot. Bonds10

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

(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 10938638) has the molecular formula C26H27NO4 and a molecular weight of 417.50 g/mol. Its IUPAC name is (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID10938638
Molecular FormulaC26H27NO4
Molecular Weight417.50 g/mol
Exact Mass417.19
IUPAC Name(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26H,17-20H2/t24-,25+,26-/m1/s1
InChIKeyFYVRCXABOYBHKY-UODIDJSMSA-N
XLogP4.34
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(2S)-N-(2,3-Dibenzyloxypropylidene)benzylamine
CID 10959323
(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
(2S)-N-[(1S)-1-phenylethyl]-2,3-bis(phenylmethoxy)propan-1-imine
CID 10861667
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2s,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11618571

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 10938638) is (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is [O-][N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is FYVRCXABOYBHKY-UODIDJSMSA-N. The full InChI is InChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-16,24-26H,17-20H2/t24-,25+,26-/m1/s1.
What are the key properties of (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 417.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 10938638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).