(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C12H15F3N2O4 — CID 129425361

IUPAC(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-2-1-7(9(18)16-8)10(19)17-4-3-6(5-17)11(20)21/h6-8H,1-5H2,(H,16,18)(H,20,21)/t6-,7-,8+/m1/s1
InChIKeyHDFKIUSIWBQUNW-PRJMDXOYSA-N
MW308.26 g/mol
LogP0.38
Rot. Bonds2

About (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 129425361) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID129425361
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-2-1-7(9(18)16-8)10(19)17-4-3-6(5-17)11(20)21/h6-8H,1-5H2,(H,16,18)(H,20,21)/t6-,7-,8+/m1/s1
InChIKeyHDFKIUSIWBQUNW-PRJMDXOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 124610953
3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119398245
3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 166367931
1-(5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 81456758
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
1-(2,2,3,3-tetrafluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 103803979
1-(piperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63030374
2-[[2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119350377
pyrrolidine-1,3-dicarboxylic acid
CID 22258620
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-(2,3-dihydro-1H-indole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 80566263
2-[methyl-[2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119359094

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 129425361) is (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)C1.
What is the InChIKey of (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HDFKIUSIWBQUNW-PRJMDXOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)8-2-1-7(9(18)16-8)10(19)17-4-3-6(5-17)11(20)21/h6-8H,1-5H2,(H,16,18)(H,20,21)/t6-,7-,8+/m1/s1.
What are the key properties of (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129425361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).