5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid

C9H12F3NO3 — CID 115515986

IUPAC5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)2-1-3-13-5-6(8(15)16)4-7(13)14/h6H,1-5H2,(H,15,16)
InChIKeyVABKWRLFOXHSLR-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds4

About 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid (PubChem CID 115515986) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
PubChem CID115515986
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)2-1-3-13-5-6(8(15)16)4-7(13)14/h6H,1-5H2,(H,15,16)
InChIKeyVABKWRLFOXHSLR-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 83192025
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-(3-hydroxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192927
1-(3-methoxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103034262
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
5-oxo-1-(3-sulfopropyl)pyrrolidine-3-carboxylic acid
CID 168691341
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690461

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid (CID 115515986) is 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCCC(F)(F)F)C1.
What is the InChIKey of 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VABKWRLFOXHSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)2-1-3-13-5-6(8(15)16)4-7(13)14/h6H,1-5H2,(H,15,16).
What are the key properties of 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115515986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).