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

C11H16ClF2N5O3 — CID 120955118

IUPACmethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1.Cl
InChIInChI=1S/C11H15F2N5O3.ClH/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);1H
InChIKeyQSCCNYCDBNPGGV-UHFFFAOYSA-N
MW339.73 g/mol
LogP-0.51
Rot. Bonds5

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

methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride (PubChem CID 120955118) has the molecular formula C11H16ClF2N5O3 and a molecular weight of 339.73 g/mol. Its IUPAC name is methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride
PubChem CID120955118
Molecular FormulaC11H16ClF2N5O3
Molecular Weight339.73 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1.Cl
InChIInChI=1S/C11H15F2N5O3.ClH/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);1H
InChIKeyQSCCNYCDBNPGGV-UHFFFAOYSA-N
XLogP-0.51
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride 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;hydrochloride?
The IUPAC name of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride (CID 120955118) is methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride is COC(=O)Cn1cc(CNC(=O)C2CC(F)(F)CN2)nn1.Cl.
What is the InChIKey of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride?
The InChIKey is QSCCNYCDBNPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O3.ClH/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);1H.
What are the key properties of methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride?
methyl 2-[4-[[(4,4-difluoropyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetate;hydrochloride has a molecular weight of 339.73 g/mol, XLogP of -0.51, 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;hydrochloride is sourced from PubChem (CID 120955118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).