3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one

C18H21FN2O3 — CID 100672102

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3/c1-11-16(12(2)24-20-11)7-8-18(23)21-10-15(22)9-17(21)13-3-5-14(19)6-4-13/h3-6,15,17,22H,7-10H2,1-2H3/t15-,17-/m1/s1
InChIKeyMOWXVTHYVVVZOZ-NVXWUHKLSA-N
MW332.38 g/mol
LogP2.70
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 100672102) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID100672102
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3/c1-11-16(12(2)24-20-11)7-8-18(23)21-10-15(22)9-17(21)13-3-5-14(19)6-4-13/h3-6,15,17,22H,7-10H2,1-2H3/t15-,17-/m1/s1
InChIKeyMOWXVTHYVVVZOZ-NVXWUHKLSA-N
XLogP2.70
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129481796
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 128972537
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 97254193
1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75397943
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352330
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 125013128
3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 100721400

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 100672102) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is MOWXVTHYVVVZOZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-11-16(12(2)24-20-11)7-8-18(23)21-10-15(22)9-17(21)13-3-5-14(19)6-4-13/h3-6,15,17,22H,7-10H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 332.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100672102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).