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

C12H17F2N3O2 — CID 83079662

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)4-3-6-16(12)8-9-15-5-7-17(9)11(13)14/h5,7,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyZPEYWWKKTLLECS-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.11
Rot. Bonds5

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83079662) 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]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83079662
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)4-3-6-16(12)8-9-15-5-7-17(9)11(13)14/h5,7,11H,2-4,6,8H2,1H3,(H,18,19)
InChIKeyZPEYWWKKTLLECS-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43441704
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid
CID 43619401
Methyl 1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 60314004
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-4-methylpentanoic acid
CID 61671207
Methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 62025959
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 62028574
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874332
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137285
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137483
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141165
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148860
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 64370944

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83079662) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is ZPEYWWKKTLLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-12(10(18)19)4-3-6-16(12)8-9-15-5-7-17(9)11(13)14/h5,7,11H,2-4,6,8H2,1H3,(H,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.11, 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]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).