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

C18H22N2O2 — CID 94578579

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-13-16(14(2)22-19-13)10-11-18(21)20-12-6-9-17(20)15-7-4-3-5-8-15/h3-5,7-8,17H,6,9-12H2,1-2H3/t17-/m0/s1
InChIKeyWXYRCRWDGOFQHQ-KRWDZBQOSA-N
MW298.39 g/mol
LogP3.59
Rot. Bonds4

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one (PubChem CID 94578579) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
PubChem CID94578579
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-13-16(14(2)22-19-13)10-11-18(21)20-12-6-9-17(20)15-7-4-3-5-8-15/h3-5,7-8,17H,6,9-12H2,1-2H3/t17-/m0/s1
InChIKeyWXYRCRWDGOFQHQ-KRWDZBQOSA-N
XLogP3.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
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-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
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-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124953230
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 119632114
1-[2-[6-(dimethylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 127247042
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one (CID 94578579) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one?
The InChIKey is WXYRCRWDGOFQHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-16(14(2)22-19-13)10-11-18(21)20-12-6-9-17(20)15-7-4-3-5-8-15/h3-5,7-8,17H,6,9-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 3.59, 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-phenylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).