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

C19H22ClF3N2O4 — CID 6603623

IUPACethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIInChI=1S/C19H21F3N2O4.ClH/c1-2-28-18(27)12-5-4-8-23(11-12)15-10-16(25)24(17(15)26)14-7-3-6-13(9-14)19(20,21)22;/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3;1H
InChIKeyHVBZFNGSOLNUQB-UHFFFAOYSA-N
MW434.84 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride (PubChem CID 6603623) has the molecular formula C19H22ClF3N2O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride
PubChem CID6603623
Molecular FormulaC19H22ClF3N2O4
Molecular Weight434.84 g/mol
Exact Mass434.12
IUPAC Nameethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIInChI=1S/C19H21F3N2O4.ClH/c1-2-28-18(27)12-5-4-8-23(11-12)15-10-16(25)24(17(15)26)14-7-3-6-13(9-14)19(20,21)22;/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3;1H
InChIKeyHVBZFNGSOLNUQB-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride (CID 6603623) is ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl.
What is the InChIKey of ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is HVBZFNGSOLNUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4.ClH/c1-2-28-18(27)12-5-4-8-23(11-12)15-10-16(25)24(17(15)26)14-7-3-6-13(9-14)19(20,21)22;/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3;1H.
What are the key properties of ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 434.84 g/mol, XLogP of 3.03, 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-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 6603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).