(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid

C14H13F3N2O4 — CID 24774389

IUPAC(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)N(C(=O)c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-8-7-10(12(21)22)19(18(8)13(23)14(15,16)17)11(20)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,21,22)/t8-,10-/m1/s1
InChIKeyZONSANWOLPJNST-PSASIEDQSA-N
MW330.26 g/mol
LogP1.68
Rot. Bonds2

About (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid

(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid (PubChem CID 24774389) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid
PubChem CID24774389
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)N(C(=O)c2ccccc2)N1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-8-7-10(12(21)22)19(18(8)13(23)14(15,16)17)11(20)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,21,22)/t8-,10-/m1/s1
InChIKeyZONSANWOLPJNST-PSASIEDQSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzoylpyrrolidine-2-carboxylic acid
CID 294890
(2S)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988239
(2S)-4-methyl-2-(3-oxo-1,2-benzoselenazol-2-yl)pentanoic acid
CID 15785639
(S)-2-(2,6-Difluoro-benzoylamino)-succinamic acid
CID 28160607
(2S,4S)-1-(4-Trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390102
(2S,4R)-4-benzamido-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 16737183
(2R)-1-benzoylpyrrolidine-2-carboxylic acid
CID 6988237
1-(4-Fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 12367684
1-Benzoyl-2-methylpyrrolidine-2-carboxylic acid
CID 20041318
L-Proline, 1-(2-fluorobenzoyl)-
CID 6359586
2-Methyl-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 46947927
1-(3-Fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 49789812

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid (CID 24774389) is (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid is C[C@@H]1C[C@H](C(=O)O)N(C(=O)c2ccccc2)N1C(=O)C(F)(F)F.
What is the InChIKey of (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid?
The InChIKey is ZONSANWOLPJNST-PSASIEDQSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-8-7-10(12(21)22)19(18(8)13(23)14(15,16)17)11(20)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,21,22)/t8-,10-/m1/s1.
What are the key properties of (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid?
(3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid has a molecular weight of 330.26 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-benzoyl-5-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 24774389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).