ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

C19H23FN2O4 — CID 43840943

IUPACethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)cc3F)C2=O)C1
InChIInChI=1S/C19H23FN2O4/c1-3-26-19(25)13-5-4-8-21(11-13)16-10-17(23)22(18(16)24)15-7-6-12(2)9-14(15)20/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyDTSTWZLWULCVHJ-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.04
Rot. Bonds4

About ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate

ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 43840943) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID43840943
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Nameethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)cc3F)C2=O)C1
InChIInChI=1S/C19H23FN2O4/c1-3-26-19(25)13-5-4-8-21(11-13)16-10-17(23)22(18(16)24)15-7-6-12(2)9-14(15)20/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyDTSTWZLWULCVHJ-UHFFFAOYSA-N
XLogP2.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.04
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-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl (3S)-1-[(3R)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27522214
ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833210
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
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-[(3S)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833219
ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 17324682
1-(2-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 43840960
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 43840943) is ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C)cc3F)C2=O)C1.
What is the InChIKey of ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is DTSTWZLWULCVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-3-26-19(25)13-5-4-8-21(11-13)16-10-17(23)22(18(16)24)15-7-6-12(2)9-14(15)20/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 43840943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).