ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

C19H20ClF3N2O4 — CID 29158058

IUPACethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C19H20ClF3N2O4/c1-2-29-18(28)11-5-7-24(8-6-11)15-10-16(26)25(17(15)27)12-3-4-14(20)13(9-12)19(21,22)23/h3-4,9,11,15H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyUNSCKEWYCWEMFD-HNNXBMFYSA-N
MW432.83 g/mol
LogP3.27
Rot. Bonds4

About ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 29158058) has the molecular formula C19H20ClF3N2O4 and a molecular weight of 432.83 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID29158058
Molecular FormulaC19H20ClF3N2O4
Molecular Weight432.83 g/mol
Exact Mass432.11
IUPAC Nameethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C19H20ClF3N2O4/c1-2-29-18(28)11-5-7-24(8-6-11)15-10-16(26)25(17(15)27)12-3-4-14(20)13(9-12)19(21,22)23/h3-4,9,11,15H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyUNSCKEWYCWEMFD-HNNXBMFYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.27
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 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688
ethyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228689
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773614
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 3148451
ethyl 1-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 92698727
1-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1307651
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 29158058) is ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is UNSCKEWYCWEMFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O4/c1-2-29-18(28)11-5-7-24(8-6-11)15-10-16(26)25(17(15)27)12-3-4-14(20)13(9-12)19(21,22)23/h3-4,9,11,15H,2,5-8,10H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 432.83 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 29158058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).