3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C9H13F4NO4 — CID 154577320

IUPAC3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(CCF)CCNC1
InChIInChI=1S/C7H12FNO2.C2HF3O2/c8-3-1-7(6(10)11)2-4-9-5-7;3-2(4,5)1(6)7/h9H,1-5H2,(H,10,11);(H,6,7)
InChIKeyMSASDWBQIMZXIV-UHFFFAOYSA-N
MW275.20 g/mol
LogP1.04
Rot. Bonds3

About 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154577320) has the molecular formula C9H13F4NO4 and a molecular weight of 275.20 g/mol. Its IUPAC name is 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154577320
Molecular FormulaC9H13F4NO4
Molecular Weight275.20 g/mol
Exact Mass275.08
IUPAC Name3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(CCF)CCNC1
InChIInChI=1S/C7H12FNO2.C2HF3O2/c8-3-1-7(6(10)11)2-4-9-5-7;3-2(4,5)1(6)7/h9H,1-5H2,(H,10,11);(H,6,7)
InChIKeyMSASDWBQIMZXIV-UHFFFAOYSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 47002768
3-(Difluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 119056923
2-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 146026754
4-(2-Fluoroethyl)piperidine-4-carboxylic acid; trifluoroacetic acid
CID 154577297
3-(Fluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 155822684
4,4-Difluoro-3-methylpyrrolidine-3-carboxylic acid hydrochloride
CID 155943873
3-(Fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691526
Pyrrolidine-3-carboxylic acid trifluoroacetate
CID 51063826
(3S)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647574
2-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 67983317
3-(1,1-Difluoroprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 68063356

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154577320) is 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1(CCF)CCNC1.
What is the InChIKey of 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MSASDWBQIMZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO2.C2HF3O2/c8-3-1-7(6(10)11)2-4-9-5-7;3-2(4,5)1(6)7/h9H,1-5H2,(H,10,11);(H,6,7).
What are the key properties of 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 275.20 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154577320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).