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

C18H21FN2O2 — CID 94631075

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2/c1-12-16(13(2)23-20-12)8-9-18(22)21-10-4-7-17(21)14-5-3-6-15(19)11-14/h3,5-6,11,17H,4,7-10H2,1-2H3/t17-/m0/s1
InChIKeyCBWCFUCRGTVSJO-KRWDZBQOSA-N
MW316.38 g/mol
LogP3.73
Rot. Bonds4

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 94631075) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID94631075
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2/c1-12-16(13(2)23-20-12)8-9-18(22)21-10-4-7-17(21)14-5-3-6-15(19)11-14/h3,5-6,11,17H,4,7-10H2,1-2H3/t17-/m0/s1
InChIKeyCBWCFUCRGTVSJO-KRWDZBQOSA-N
XLogP3.73
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129481796
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-1-one
CID 124835282
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 94106652
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 128972537
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
CID 56794218
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8574219
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124953230

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one (CID 94631075) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCC[C@H]1c1cccc(F)c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CBWCFUCRGTVSJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-12-16(13(2)23-20-12)8-9-18(22)21-10-4-7-17(21)14-5-3-6-15(19)11-14/h3,5-6,11,17H,4,7-10H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 316.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94631075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).