[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

C26H30N3O5+ — CID 87357570

IUPAC[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
SMILESCc1cc(NC(=O)C[N+]2(C)CCCC2COC(=O)C(O)(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C26H29N3O5/c1-19-16-23(28-34-19)27-24(30)17-29(2)15-9-14-22(29)18-33-25(31)26(32,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,22,32H,9,14-15,17-18H2,1-2H3/p+1
InChIKeyZVEYXZSXLIZPPZ-UHFFFAOYSA-O
MW464.54 g/mol
LogP3.01
Rot. Bonds8

About [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

[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 (PubChem CID 87357570) has the molecular formula C26H30N3O5+ and a molecular weight of 464.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87357570
Molecular FormulaC26H30N3O5+
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name[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
SMILESCc1cc(NC(=O)C[N+]2(C)CCCC2COC(=O)C(O)(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C26H29N3O5/c1-19-16-23(28-34-19)27-24(30)17-29(2)15-9-14-22(29)18-33-25(31)26(32,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,22,32H,9,14-15,17-18H2,1-2H3/p+1
InChIKeyZVEYXZSXLIZPPZ-UHFFFAOYSA-O
XLogP3.01
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.01
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

[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197863
[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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73070176
[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197870
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 72997194
[(1R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 89412318
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 17393371
1-cyclopentyl-2-[(3R)-1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11532285
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67196644
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(NC(=O)C[N+]2(C)CCCC2COC(=O)C(O)(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of [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?
The InChIKey is ZVEYXZSXLIZPPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O5/c1-19-16-23(28-34-19)27-24(30)17-29(2)15-9-14-22(29)18-33-25(31)26(32,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,16,22,32H,9,14-15,17-18H2,1-2H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 464.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87357570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).