[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate

C26H29N4O4+ — CID 87197880

IUPAC[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C(C(N)=O)c2cnccn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O4/c1-30(23(24(27)31)22-17-28-14-15-29-22)16-8-13-21(30)18-34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-15,17,21,23,33H,8,13,16,18H2,1H3,(H-,27,31)/p+1/t21-,23?,30?/m1/s1
InChIKeyJSCHBHXKJOHXOL-VFZFKUQSSA-O
MW461.54 g/mol
LogP2.09
Rot. Bonds8

About [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate

[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 87197880) has the molecular formula C26H29N4O4+ and a molecular weight of 461.54 g/mol. Its IUPAC name is [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
PubChem CID87197880
Molecular FormulaC26H29N4O4+
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C(C(N)=O)c2cnccn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O4/c1-30(23(24(27)31)22-17-28-14-15-29-22)16-8-13-21(30)18-34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-15,17,21,23,33H,8,13,16,18H2,1H3,(H-,27,31)/p+1/t21-,23?,30?/m1/s1
InChIKeyJSCHBHXKJOHXOL-VFZFKUQSSA-O
XLogP2.09
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197989
[1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 131730252
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197990
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
(3-piperidin-4-yl-2-pyrazin-2-ylpropyl) 2-hydroxy-2,2-diphenylacetate
CID 69370169
[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370497
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87357570
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate (CID 87197880) is [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate is C[N+]1(C(C(N)=O)c2cnccn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is JSCHBHXKJOHXOL-VFZFKUQSSA-O. The full InChI is InChI=1S/C26H28N4O4/c1-30(23(24(27)31)22-17-28-14-15-29-22)16-8-13-21(30)18-34-25(32)26(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-15,17,21,23,33H,8,13,16,18H2,1H3,(H-,27,31)/p+1/t21-,23?,30?/m1/s1.
What are the key properties of [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 461.54 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87197880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).