3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid

C9H12F3NO3 — CID 63142773

IUPAC3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-8(7(15)16)2-3-13(5-8)6(14)4-9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyGLKYWFOLGQRTJL-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds2

About 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63142773) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63142773
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-8(7(15)16)2-3-13(5-8)6(14)4-9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyGLKYWFOLGQRTJL-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid (CID 63142773) is 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GLKYWFOLGQRTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-8(7(15)16)2-3-13(5-8)6(14)4-9(10,11)12/h2-5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63142773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).