ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate

C12H17F2N3O2 — CID 62028574

IUPACethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-4-3-6-16(9)8-10-15-5-7-17(10)12(13)14/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyJDDNKMDCXVZRJQ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.81
Rot. Bonds5

About ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate

ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 62028574) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID62028574
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-4-3-6-16(9)8-10-15-5-7-17(10)12(13)14/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyJDDNKMDCXVZRJQ-UHFFFAOYSA-N
XLogP1.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (CID 62028574) is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1nccn1C(F)F.
What is the InChIKey of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is JDDNKMDCXVZRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-4-3-6-16(9)8-10-15-5-7-17(10)12(13)14/h5,7,9,12H,2-4,6,8H2,1H3.
What are the key properties of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62028574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).