[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium

C14H21N2O4+ — CID 44629711

IUPAC[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium
SMILESCN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/p+1/t10-,11+,12+,13+/m0/s1
InChIKeyDNDCXXSXVWBCJF-UMSGYPCISA-O
MW281.33 g/mol
LogP-2.15
Rot. Bonds5

About [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium

[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium (PubChem CID 44629711) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium
PubChem CID44629711
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium
SMILESCN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/p+1/t10-,11+,12+,13+/m0/s1
InChIKeyDNDCXXSXVWBCJF-UMSGYPCISA-O
XLogP-2.15
TPSA97.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S)-2-((((1R)-2-hydroxy-1-phenylethyl)amino)methyl)pyrrolidine-3,4-diol
CID 11425273
(3r,4r,5r)-3,4-Dihydroxy-5-({[(1r)-2-Hydroxy-1-Phenylethyl]amino}methyl)-1-Methylpyrrolidin-2-One
CID 24832046
Koshidacin B
CID 168276739
(3r,4r,5r)-3,4-Dihydroxy-5-({[(1r)-2-Hydroxy-1-Phenylethyl]amino}methyl)pyrrolidin-2-One
CID 24832045
(2R,3R,4S)-2-((((1S)-2-hydroxy-1-phenylethyl)amino)methyl)pyrrolidine-3,4-diol
CID 11414083
(2R,3R,4S,5R)-2-((((1R)-2-hydroxy-1-phenylethyl)amino)methyl)-5-methylpyrrolidine-3,4-diol
CID 11963508
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 139527970
(2R,3S)-3-amino-2-hydroxy-N-((S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl)-3-phenylpropanamide hydrochloride (7h)
CID 129625722
(2R,3R,4S)-2-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11277122
(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 11800428
(2R,3R,4S)-2-[[(2-methoxy-1-phenylethyl)amino]methyl]pyrrolidine-3,4-diol
CID 44398310
N-Benzyl-N-(3,4-dihydroxy-pyrrolidin-2-ylmethyl)-acetamide
CID 44462135

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium?
The IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium (CID 44629711) is [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium.
What is the SMILES notation for [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium?
The canonical SMILES for [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium is CN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](CO)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium?
The InChIKey is DNDCXXSXVWBCJF-UMSGYPCISA-O. The full InChI is InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/p+1/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium?
[(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium has a molecular weight of 281.33 g/mol, XLogP of -2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyrrolidin-2-yl]methyl-[(1R)-2-hydroxy-1-phenylethyl]azanium is sourced from PubChem (CID 44629711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).