ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate

C18H22N4O3 — CID 172906615

IUPACethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N(CCc3ccccc3)C2)nn1
InChIInChI=1S/C18H22N4O3/c1-2-25-18(24)16-13-22(20-19-16)12-15-10-17(23)21(11-15)9-8-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
InChIKeyDGKMJZNIIKRCPS-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.55
Rot. Bonds7

About ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate

ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate (PubChem CID 172906615) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
PubChem CID172906615
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N(CCc3ccccc3)C2)nn1
InChIInChI=1S/C18H22N4O3/c1-2-25-18(24)16-13-22(20-19-16)12-15-10-17(23)21(11-15)9-8-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
InChIKeyDGKMJZNIIKRCPS-UHFFFAOYSA-N
XLogP1.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 172906191
1-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 113421019
ethyl 1-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 57186145
[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl pyridine-3-carboxylate
CID 97082060
ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40943702
2-(4-methylphenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640198
ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
CID 157062799
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
2-(4-chlorophenyl)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640183
[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl 4-aminopyrimidine-5-carboxylate
CID 100667472
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
2-(4-chlorophenoxy)-N-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640187

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate (CID 172906615) is ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC2CC(=O)N(CCc3ccccc3)C2)nn1.
What is the InChIKey of ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate?
The InChIKey is DGKMJZNIIKRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-18(24)16-13-22(20-19-16)12-15-10-17(23)21(11-15)9-8-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3.
What are the key properties of ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 172906615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).