ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

C9H10F5NO3 — CID 154719180

IUPACethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(F)(F)F)CC1(F)F
InChIInChI=1S/C9H10F5NO3/c1-2-18-6(16)5-3-15(4-8(5,10)11)7(17)9(12,13)14/h5H,2-4H2,1H3
InChIKeyISWJQYKEDAQWDY-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.21
Rot. Bonds2

About ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate

ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (PubChem CID 154719180) has the molecular formula C9H10F5NO3 and a molecular weight of 275.17 g/mol. Its IUPAC name is ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
PubChem CID154719180
Molecular FormulaC9H10F5NO3
Molecular Weight275.17 g/mol
Exact Mass275.06
IUPAC Nameethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(F)(F)F)CC1(F)F
InChIInChI=1S/C9H10F5NO3/c1-2-18-6(16)5-3-15(4-8(5,10)11)7(17)9(12,13)14/h5H,2-4H2,1H3
InChIKeyISWJQYKEDAQWDY-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-Butyl 3-ethyl 4,4-difluoropyrrolidine-1,3-dicarboxylate
CID 57360966
Ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 154719266
Ethyl 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 12173151
Ethyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 49760520
4-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrrolidin-2-one
CID 58044332
4-(1,1-Difluoropropoxymethyl)-1-methylpyrrolidin-2-one
CID 68081636
4-(1,1-Difluoroethoxymethyl)-1-methylpyrrolidin-2-one
CID 68640434
O1-tert-butyl O3-ethyl cis-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 68646726
Methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
CID 79002815
Methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 84581441
1-(tert-Butyl) 3-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
3-Ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 89462423

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate (CID 154719180) is ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(C(=O)C(F)(F)F)CC1(F)F.
What is the InChIKey of ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
The InChIKey is ISWJQYKEDAQWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5NO3/c1-2-18-6(16)5-3-15(4-8(5,10)11)7(17)9(12,13)14/h5H,2-4H2,1H3.
What are the key properties of ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate?
ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate has a molecular weight of 275.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 154719180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).