[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C16H18F2N2O3 — CID 110026520

IUPAC[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)C2CC(c3cc(F)ccc3F)=NO2)C1
InChIInChI=1S/C16H18F2N2O3/c1-9(21)10-4-5-20(8-10)16(22)15-7-14(19-23-15)12-6-11(17)2-3-13(12)18/h2-3,6,9-10,15,21H,4-5,7-8H2,1H3
InChIKeyMFKQQNOHXVYTBZ-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.69
Rot. Bonds3

About [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 110026520) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID110026520
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)C2CC(c3cc(F)ccc3F)=NO2)C1
InChIInChI=1S/C16H18F2N2O3/c1-9(21)10-4-5-20(8-10)16(22)15-7-14(19-23-15)12-6-11(17)2-3-13(12)18/h2-3,6,9-10,15,21H,4-5,7-8H2,1H3
InChIKeyMFKQQNOHXVYTBZ-UHFFFAOYSA-N
XLogP1.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-anilinopyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99807281
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
[(2R)-2-cyclobutylpyrrolidin-1-yl]-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 99807284
methyl (2R)-2-[[(5S)-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-methylamino]propanoate
CID 100647747
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 42816767
(5-fluoro-2-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023665
(2,5-difluorophenyl)-[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]methanone
CID 51123414
3-(2,5-difluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 150037810
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 110026520) is [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)C2CC(c3cc(F)ccc3F)=NO2)C1.
What is the InChIKey of [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MFKQQNOHXVYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-9(21)10-4-5-20(8-10)16(22)15-7-14(19-23-15)12-6-11(17)2-3-13(12)18/h2-3,6,9-10,15,21H,4-5,7-8H2,1H3.
What are the key properties of [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
[3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 324.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110026520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).