[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate

C18H26NO6+ — CID 102508688

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[N+]2(C)C)cc1
InChIInChI=1S/C18H26NO6/c1-11(21)24-17-15(10-20)19(3,4)16(18(17)25-12(2)22)13-6-8-14(23-5)9-7-13/h6-9,15-18,20H,10H2,1-5H3/q+1/t15-,16-,17-,18-/m1/s1
InChIKeyMPOXVVPNIFJQBF-BRSBDYLESA-N
MW352.41 g/mol
LogP1.05
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate (PubChem CID 102508688) has the molecular formula C18H26NO6+ and a molecular weight of 352.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate
PubChem CID102508688
Molecular FormulaC18H26NO6+
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[N+]2(C)C)cc1
InChIInChI=1S/C18H26NO6/c1-11(21)24-17-15(10-20)19(3,4)16(18(17)25-12(2)22)13-6-8-14(23-5)9-7-13/h6-9,15-18,20H,10H2,1-5H3/q+1/t15-,16-,17-,18-/m1/s1
InChIKeyMPOXVVPNIFJQBF-BRSBDYLESA-N
XLogP1.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Anisomycin
CID 253602
D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate
CID 2199
Anisomycin, (+)-
CID 31549
Cytoxazone
CID 10082313
[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 6604369
Tocris-1290
CID 6604848
(-)-Codonopsine
CID 442631
Codonopsinine
CID 10889945
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(4-methoxyphenyl)pyrrolidine-3,4-diol
CID 10847578
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 102343111
(2S,3S,4S)-2-(hydroxymethyl)-2-(4-methoxyphenyl)pyrrolidine-3,4-diol
CID 168293946
Codonopsinol B
CID 44570115

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate (CID 102508688) is [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate is COc1ccc([C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[N+]2(C)C)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate?
The InChIKey is MPOXVVPNIFJQBF-BRSBDYLESA-N. The full InChI is InChI=1S/C18H26NO6/c1-11(21)24-17-15(10-20)19(3,4)16(18(17)25-12(2)22)13-6-8-14(23-5)9-7-13/h6-9,15-18,20H,10H2,1-5H3/q+1/t15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate has a molecular weight of 352.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate is sourced from PubChem (CID 102508688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).