methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate

C11H15F2N5O3 — CID 120955119

IUPACmethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1
InChIInChI=1S/C11H15F2N5O3/c1-21-9(19)5-18-4-7(16-17-18)3-14-10(20)8-2-11(12,13)6-15-8/h4,8,15H,2-3,5-6H2,1H3,(H,14,20)
InChIKeyCTEJVEJCOKJZCR-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.94
Rot. Bonds5

About methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate (PubChem CID 120955119) has the molecular formula C11H15F2N5O3 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate
PubChem CID120955119
Molecular FormulaC11H15F2N5O3
Molecular Weight303.27 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1
InChIInChI=1S/C11H15F2N5O3/c1-21-9(19)5-18-4-7(16-17-18)3-14-10(20)8-2-11(12,13)6-15-8/h4,8,15H,2-3,5-6H2,1H3,(H,14,20)
InChIKeyCTEJVEJCOKJZCR-UHFFFAOYSA-N
XLogP-0.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate (CID 120955119) is methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1.
What is the InChIKey of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate?
The InChIKey is CTEJVEJCOKJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O3/c1-21-9(19)5-18-4-7(16-17-18)3-14-10(20)8-2-11(12,13)6-15-8/h4,8,15H,2-3,5-6H2,1H3,(H,14,20).
What are the key properties of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate has a molecular weight of 303.27 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 120955119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).