ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate

C19H21F3N2O4 — CID 17324682

IUPACethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C19H21F3N2O4/c1-2-28-18(27)12-6-5-9-23(11-12)15-10-16(25)24(17(15)26)14-8-4-3-7-13(14)19(20,21)22/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3
InChIKeyBFPLSOZROXFXCI-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate

ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 17324682) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID17324682
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Nameethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C19H21F3N2O4/c1-2-28-18(27)12-6-5-9-23(11-12)15-10-16(25)24(17(15)26)14-8-4-3-7-13(14)19(20,21)22/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3
InChIKeyBFPLSOZROXFXCI-UHFFFAOYSA-N
XLogP2.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
ethyl (3R)-1-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27518629
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833210
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl (3S)-1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124769337
ethyl 1-(1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl)piperidine-3-carboxylate
CID 3429862
ethyl (3S)-1-[(3R)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27522214
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate (CID 17324682) is ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CC(=O)N(c3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is BFPLSOZROXFXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-2-28-18(27)12-6-5-9-23(11-12)15-10-16(25)24(17(15)26)14-8-4-3-7-13(14)19(20,21)22/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 17324682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).