ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C18H21FN4O3 — CID 166269514

IUPACethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)CCc1ccccc1F
InChIInChI=1S/C18H21FN4O3/c1-2-26-18(25)17-16(20-22-21-17)14-8-5-11-23(14)15(24)10-9-12-6-3-4-7-13(12)19/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,21,22)
InChIKeyLJJIAYZKBYTXLA-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.42
Rot. Bonds6

About ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 166269514) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID166269514
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Nameethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)CCc1ccccc1F
InChIInChI=1S/C18H21FN4O3/c1-2-26-18(25)17-16(20-22-21-17)14-8-5-11-23(14)15(24)10-9-12-6-3-4-7-13(12)19/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,21,22)
InChIKeyLJJIAYZKBYTXLA-UHFFFAOYSA-N
XLogP2.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167926649
ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269521
3-(2-fluorophenyl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124950069
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
3-(2-fluorophenyl)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 127246974
ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167899419
1-[(2R)-2-[6-[(dimethylamino)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 124940231
3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 67889147
N-benzyl-4-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 132767196
ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166301101
ethyl 2-[(2R)-1-[3-(2-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795659
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 166269514) is ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCN1C(=O)CCc1ccccc1F.
What is the InChIKey of ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is LJJIAYZKBYTXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-2-26-18(25)17-16(20-22-21-17)14-8-5-11-23(14)15(24)10-9-12-6-3-4-7-13(12)19/h3-4,6-7,14H,2,5,8-11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 166269514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).