pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C7H10F3NO4 — CID 51063826

IUPACpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCNC1
InChIInChI=1S/C5H9NO2.C2HF3O2/c7-5(8)4-1-2-6-3-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7)
InChIKeyXMIQMMOCQFIYFM-UHFFFAOYSA-N
MW229.15 g/mol
LogP0.31
Rot. Bonds1

About pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 51063826) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID51063826
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Namepyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCNC1
InChIInChI=1S/C5H9NO2.C2HF3O2/c7-5(8)4-1-2-6-3-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7)
InChIKeyXMIQMMOCQFIYFM-UHFFFAOYSA-N
XLogP0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Pyrrolidinecarboxylic acid
CID 3034645
(3R)-3-Pyrrolidinecarboxylic acid
CID 1501970
cis-3,4-Pyrrolidinedicarboxylic acid
CID 1515155
rac-(3R,4R)-4-methylpyrrolidine-3-carboxylic acid
CID 1512685
(3R)-pyrrolidine-3-carboxylic acid hydrochloride
CID 43810916
Pyrrolidine-3-carboxylic acid hydrochloride
CID 44890816
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 47002768
(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 90424808
Pyrrolidine-3,4-dicarboxylic Acid
CID 5067945
3-Fluoropyrrolidine-3-carboxylic acid
CID 55300604
rac-(3R,4R)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
CID 54595330

Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 51063826) is pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCNC1.
What is the InChIKey of pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XMIQMMOCQFIYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C2HF3O2/c7-5(8)4-1-2-6-3-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7).
What are the key properties of pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 229.15 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51063826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).