[(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

C25H28N5O4+ — CID 87197989

IUPAC[(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
SMILESC[N+]1(C(C(N)=O)c2ncncn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-8-13-20(30)15-34-24(32)25(33,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,16-17,20-21,33H,8,13-15H2,1H3,(H-,26,31)/p+1/t20-,21?,30?/m1/s1
InChIKeyMCTCOMQFEGTWKO-YNMNPJMFSA-O
MW462.53 g/mol
LogP1.49
Rot. Bonds8

About [(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

[(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 (PubChem CID 87197989) has the molecular formula C25H28N5O4+ and a molecular weight of 462.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87197989
Molecular FormulaC25H28N5O4+
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name[(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
SMILESC[N+]1(C(C(N)=O)c2ncncn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-8-13-20(30)15-34-24(32)25(33,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,16-17,20-21,33H,8,13-15H2,1H3,(H-,26,31)/p+1/t20-,21?,30?/m1/s1
InChIKeyMCTCOMQFEGTWKO-YNMNPJMFSA-O
XLogP1.49
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197880
[(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
[(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
[1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197977
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197945
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87198018
[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
[1-methyl-1-(2-pyrimidin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902801
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[N+]1(C(C(N)=O)c2ncncn2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is MCTCOMQFEGTWKO-YNMNPJMFSA-O. The full InChI is InChI=1S/C25H27N5O4/c1-30(21(22(26)31)23-28-16-27-17-29-23)14-8-13-20(30)15-34-24(32)25(33,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,16-17,20-21,33H,8,13-15H2,1H3,(H-,26,31)/p+1/t20-,21?,30?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 462.53 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).