2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone

C19H22F2N2O2 — CID 97051508

IUPAC2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N2O2/c1-3-16-13(18(4-2)25-22-16)11-19(24)23-9-5-6-17(23)12-7-8-14(20)15(21)10-12/h7-8,10,17H,3-6,9,11H2,1-2H3/t17-/m0/s1
InChIKeyCYCWWZLXUJADQI-KRWDZBQOSA-N
MW348.39 g/mol
LogP3.98
Rot. Bonds5

About 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone

2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 97051508) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID97051508
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N2O2/c1-3-16-13(18(4-2)25-22-16)11-19(24)23-9-5-6-17(23)12-7-8-14(20)15(21)10-12/h7-8,10,17H,3-6,9,11H2,1-2H3/t17-/m0/s1
InChIKeyCYCWWZLXUJADQI-KRWDZBQOSA-N
XLogP3.98
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 124684633
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 124573415
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone;hydrochloride
CID 119466989
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 92893660
1-(3-aminopiperidin-1-yl)-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone
CID 119378216
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488937
(3S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129381236
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3,5-diethyl-1,2-oxazol-4-yl)ethanone;hydrochloride
CID 120739739
(2S)-N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-2-(difluoromethyl)pyrrolidine-1-carboxamide
CID 138010131
1-[2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 118220649
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879547

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone (CID 97051508) is 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone is CCc1noc(CC)c1CC(=O)N1CCC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is CYCWWZLXUJADQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-3-16-13(18(4-2)25-22-16)11-19(24)23-9-5-6-17(23)12-7-8-14(20)15(21)10-12/h7-8,10,17H,3-6,9,11H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone?
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97051508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).