2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate

C14H19F3N4O3 — CID 95245000

IUPAC2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nccn1C)C(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N4O3/c1-19-7-5-18-11(19)8-20(2)12(22)10-4-3-6-21(10)13(23)24-9-14(15,16)17/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyIEUCGSBRKVBNNX-JTQLQIEISA-N
MW348.33 g/mol
LogP1.54
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95245000) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95245000
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nccn1C)C(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N4O3/c1-19-7-5-18-11(19)8-20(2)12(22)10-4-3-6-21(10)13(23)24-9-14(15,16)17/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyIEUCGSBRKVBNNX-JTQLQIEISA-N
XLogP1.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate 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 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate (CID 95245000) is 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate is CN(Cc1nccn1C)C(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IEUCGSBRKVBNNX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-19-7-5-18-11(19)8-20(2)12(22)10-4-3-6-21(10)13(23)24-9-14(15,16)17/h5,7,10H,3-4,6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95245000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).