1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid

C8H12F3NO3 — CID 63900474

IUPAC1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)4-12-3-1-2-5(12)7(14)15/h5-6,13H,1-4H2,(H,14,15)
InChIKeyIBNAZJMCNBYRJQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.46
Rot. Bonds3

About 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid

1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid (PubChem CID 63900474) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid
PubChem CID63900474
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)4-12-3-1-2-5(12)7(14)15/h5-6,13H,1-4H2,(H,14,15)
InChIKeyIBNAZJMCNBYRJQ-UHFFFAOYSA-N
XLogP0.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Betonicine
CID 164642
4-hydroxy-N-methylproline
CID 11768700
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 9860390
Turicine
CID 6560290
(2s,4r)-4-Hydroxy-1,1-Dimethylpyrrolidinium-2-Carboxylate
CID 164643
(4S)-4-Hydroxy-1-methyl-D-proline
CID 12313446
(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate
CID 6604261
L-Turicine
CID 1550239
4-Hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 237040
(4R)-4-Hydroxy-1-methyl-D-proline
CID 58493970
4-Hydroxy-methylprolin
CID 11499239
(2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 67743729

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid (CID 63900474) is 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(O)C(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IBNAZJMCNBYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)6(13)4-12-3-1-2-5(12)7(14)15/h5-6,13H,1-4H2,(H,14,15).
What are the key properties of 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid?
1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63900474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).