ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate

C10H15F3NO2+ — CID 123631808

IUPACethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate
SMILESC=[N+]1CCCC1(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3NO2/c1-3-16-8(15)9(7-10(11,12)13)5-4-6-14(9)2/h2-7H2,1H3/q+1
InChIKeySVVGQNMMQQXCRY-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.75
Rot. Bonds3

About ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate

ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate (PubChem CID 123631808) has the molecular formula C10H15F3NO2+ and a molecular weight of 238.23 g/mol. Its IUPAC name is ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate
PubChem CID123631808
Molecular FormulaC10H15F3NO2+
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Nameethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate
SMILESC=[N+]1CCCC1(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3NO2/c1-3-16-8(15)9(7-10(11,12)13)5-4-6-14(9)2/h2-7H2,1H3/q+1
InChIKeySVVGQNMMQQXCRY-UHFFFAOYSA-N
XLogP1.75
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 23234954
Methyl 1-tert-butyl-3,4-difluoro-3,4-bis(trifluoromethyl)pyrrolidine-2-carboxylate
CID 23234958
Ethyl 2-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylate
CID 69913285
Ethyl 4,4-difluoro-1-(2-methylpentan-3-yl)pyrrolidine-2-carboxylate
CID 153225332
ethyl (2R,3S)-3-(fluoromethyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 169131347
Methyl 2-(2-fluoroethyl)-1-methylpyrrolidine-2-carboxylate
CID 170356914
Methyl 4-(difluoromethyl)-1,2-dimethylpyrrolidine-2-carboxylate
CID 176294901
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 64372141
2-Methyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 65804130
2-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
CID 83079929
2-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 83080192
2-Ethyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 83080718

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate (CID 123631808) is ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate is C=[N+]1CCCC1(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate?
The InChIKey is SVVGQNMMQQXCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3NO2/c1-3-16-8(15)9(7-10(11,12)13)5-4-6-14(9)2/h2-7H2,1H3/q+1.
What are the key properties of ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate?
ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate has a molecular weight of 238.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylidene-2-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 123631808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).