1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione

C18H22FN3O3 — CID 97268997

IUPAC1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CC[C@@H](c3ccccc3F)C2)C(=O)C1=O
InChIInChI=1S/C18H22FN3O3/c1-2-20-9-10-22(18(25)17(20)24)12-16(23)21-8-7-13(11-21)14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3/t13-/m1/s1
InChIKeyFAMLNQMQULRAEV-CYBMUJFWSA-N
MW347.39 g/mol
LogP0.83
Rot. Bonds4

About 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione (PubChem CID 97268997) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
PubChem CID97268997
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CC[C@@H](c3ccccc3F)C2)C(=O)C1=O
InChIInChI=1S/C18H22FN3O3/c1-2-20-9-10-22(18(25)17(20)24)12-16(23)21-8-7-13(11-21)14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3/t13-/m1/s1
InChIKeyFAMLNQMQULRAEV-CYBMUJFWSA-N
XLogP0.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-azaspiro[4.4]nonan-3-one
CID 72858406
1-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55824573
1-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 119380481
1-ethyl-4-[3-(2-fluorophenyl)-2-oxopropyl]piperazine-2,3-dione
CID 62016943
bis[4-(2-fluorophenyl)piperidin-1-yl]methanone
CID 174617068
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2-fluorophenyl)acetamide
CID 7190160
1-[2-[4-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 119423717
4-[4-(2-fluorophenyl)piperidin-1-yl]-4-oxobutanoic acid
CID 94701076
1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 45220082
1-ethyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]piperazine-2,3-dione;hydrochloride
CID 119579540
2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-1-phenylethanone
CID 140930148
2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]-2,3-dihydroindol-1-yl]-1-piperazin-1-ylethanone
CID 70639787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione (CID 97268997) is 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CC[C@@H](c3ccccc3F)C2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is FAMLNQMQULRAEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-2-20-9-10-22(18(25)17(20)24)12-16(23)21-8-7-13(11-21)14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione?
1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 347.39 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 97268997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).