methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate

C18H19F3N2O4 — CID 1084403

IUPACmethyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C18H19F3N2O4/c1-27-17(26)11-5-7-22(8-6-11)14-10-15(24)23(16(14)25)13-4-2-3-12(9-13)18(19,20)21/h2-4,9,11,14H,5-8,10H2,1H3/t14-/m1/s1
InChIKeyJFWWOVYLHMRNMA-CQSZACIVSA-N
MW384.35 g/mol
LogP2.22
Rot. Bonds3

About methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate

methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 1084403) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID1084403
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namemethyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C18H19F3N2O4/c1-27-17(26)11-5-7-22(8-6-11)14-10-15(24)23(16(14)25)13-4-2-3-12(9-13)18(19,20)21/h2-4,9,11,14H,5-8,10H2,1H3/t14-/m1/s1
InChIKeyJFWWOVYLHMRNMA-CQSZACIVSA-N
XLogP2.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.22
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

methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
methyl 1-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 8001406
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2835886
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29158058
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate (CID 1084403) is methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is JFWWOVYLHMRNMA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-27-17(26)11-5-7-22(8-6-11)14-10-15(24)23(16(14)25)13-4-2-3-12(9-13)18(19,20)21/h2-4,9,11,14H,5-8,10H2,1H3/t14-/m1/s1.
What are the key properties of methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate?
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 1084403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).