ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C19H24N4O3 — CID 167926649

IUPACethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C19H24N4O3/c1-4-26-19(25)18-17(20-22-21-18)15-6-5-7-23(15)16(24)11-14-9-12(2)8-13(3)10-14/h8-10,15H,4-7,11H2,1-3H3,(H,20,21,22)
InChIKeyWOVCFFOJQBFMIO-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.50
Rot. Bonds5

About ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 167926649) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID167926649
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nameethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C19H24N4O3/c1-4-26-19(25)18-17(20-22-21-18)15-6-5-7-23(15)16(24)11-14-9-12(2)8-13(3)10-14/h8-10,15H,4-7,11H2,1-3H3,(H,20,21,22)
InChIKeyWOVCFFOJQBFMIO-UHFFFAOYSA-N
XLogP2.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269514
5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275553
ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167899419
ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269521
ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166301101
ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269539
ethyl 5-[1-(2-cyclopropylethylsulfonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167948593
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
ethyl 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 60976035
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 167926649) is ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCN1C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is WOVCFFOJQBFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-4-26-19(25)18-17(20-22-21-18)15-6-5-7-23(15)16(24)11-14-9-12(2)8-13(3)10-14/h8-10,15H,4-7,11H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 167926649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).