1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid

C12H17F2N3O2 — CID 55166739

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)3-5-16(8-12)7-9-15-4-6-17(9)11(13)14/h4,6,11H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyLRGGKWLHDMNYSV-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.96
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 55166739) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID55166739
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)3-5-16(8-12)7-9-15-4-6-17(9)11(13)14/h4,6,11H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyLRGGKWLHDMNYSV-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
1-(1-methyl-1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid hydrochloride
CID 134690985
7-methyl-5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxylic acid hydrochloride
CID 165993982
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxylic acid
CID 75355620
3-[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]propanoic acid
CID 122582759
1-Butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 171928931
methyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 32235907
methyl (2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 32235915
methyl (2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 32235921
methyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 32235928

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 55166739) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is LRGGKWLHDMNYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)3-5-16(8-12)7-9-15-4-6-17(9)11(13)14/h4,6,11H,2-3,5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).