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

C11H15F2N3O2 — CID 62025959

IUPACmethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C11H15F2N3O2/c1-18-10(17)8-3-2-5-15(8)7-9-14-4-6-16(9)11(12)13/h4,6,8,11H,2-3,5,7H2,1H3
InChIKeyOHWRAQORJFURCY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.42
Rot. Bonds4

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

methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 62025959) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID62025959
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C11H15F2N3O2/c1-18-10(17)8-3-2-5-15(8)7-9-14-4-6-16(9)11(12)13/h4,6,8,11H,2-3,5,7H2,1H3
InChIKeyOHWRAQORJFURCY-UHFFFAOYSA-N
XLogP1.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5H,6H,7H-pyrrolo[1,2-a]imidazole-5-carboxylic acid hydrochloride
CID 165672600
1-Methyl-3-{2-[(2s)-pyrrolidine-2-carbonyloxy]-ethyl}-1h-imidazol-3-ium trifluoroacetate
CID 25198598
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
1-Butyl-3-methylimidazolium l-prolinate
CID 129846581
1-Butyl-2,3-dimethylimidazolium (s)-2-pyrrolidinecarboxylic acid salt
CID 132471902
Methyl 5-(2-formyl-1H-imidazol-1-yl)pentanoate
CID 162640677
3-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 72114631
(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
CID 174175646
Trifluoromethyl 2-imidazol-1-yl-3-methylhexanoate
CID 174606773
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
CID 134856172
1-Butyl-3-vinylimidazolium prolinate
CID 155490287
5-(1-(2-Methoxyethyl) imidazol-3-io)-pentanoate
CID 166449978

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (CID 62025959) is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1nccn1C(F)F.
What is the InChIKey of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is OHWRAQORJFURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-18-10(17)8-3-2-5-15(8)7-9-14-4-6-16(9)11(12)13/h4,6,8,11H,2-3,5,7H2,1H3.
What are the key properties of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62025959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).