2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

C9H12F3NO3 — CID 155542762

IUPAC2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(14)13-4-2-3-7(13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyHGYINCFKOQMSRJ-ZETCQYMHSA-N
MW239.19 g/mol
LogP1.10
Rot. Bonds2

About 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 155542762) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID155542762
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(14)13-4-2-3-7(13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyHGYINCFKOQMSRJ-ZETCQYMHSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871
Proline, trifluoroacetyl-isopropyl ester
CID 529799
Methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
Methyl 1-acetylpyrrolidine-2-carboxylate
CID 550999
1,2-Dimethyl pyrrolidine-1,2-dicarboxylate
CID 13757329
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
Methyl 5-oxo-1-(propan-2-yl)pyrrolidine-2-carboxylate
CID 67461794
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 155542762) is 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@H]1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is HGYINCFKOQMSRJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-6(14)13-4-2-3-7(13)8(15)16-5-9(10,11)12/h7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 155542762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).