2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate

C9H12F3N2O2+ — CID 90758150

IUPAC2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@@H]1CCC[N+]1(C#N)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N2O2/c1-7-3-2-4-14(7,6-13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/q+1/t7-,14?/m1/s1
InChIKeyTWYGIFVCWWLMEO-SKKCEABJSA-N
MW237.20 g/mol
LogP2.17
Rot. Bonds1

About 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate

2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 90758150) has the molecular formula C9H12F3N2O2+ and a molecular weight of 237.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID90758150
Molecular FormulaC9H12F3N2O2+
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@@H]1CCC[N+]1(C#N)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3N2O2/c1-7-3-2-4-14(7,6-13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/q+1/t7-,14?/m1/s1
InChIKeyTWYGIFVCWWLMEO-SKKCEABJSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl (2R)-2-[2-(dimethylamino)ethyl]pyrrolidine-1-carboxylate
CID 164640975
2,2,2-trifluoroethyl (2S)-2-cyanopyrrolidine-1-carboxylate
CID 57957878
2,2-Difluoroethyl 2,5-diethylpyrrolidine-1-carboxylate
CID 89002810
Butyl 2-cyano-4-fluoropyrrolidine-1-carboxylate
CID 160291356
Methyl 2-methyl-5-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 175422106
butyl (2S)-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 175988837
Propan-2-yl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate
CID 177326283
Propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177326378
Propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177326472
Methyl 3,3-difluoro-2-methylpyrrolidine-1-carboxylate
CID 177326544
Ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177327063
Propan-2-yl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 177327283

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate (CID 90758150) is 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate is C[C@@H]1CCC[N+]1(C#N)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is TWYGIFVCWWLMEO-SKKCEABJSA-N. The full InChI is InChI=1S/C9H12F3N2O2/c1-7-3-2-4-14(7,6-13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/q+1/t7-,14?/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate?
2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 237.20 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2R)-1-cyano-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 90758150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).