(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C22H28N4O4 — CID 142572768

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(C)(c3ccccc3)ON2)C(C)C)on1
InChIInChI=1S/C22H28N4O4/c1-13(2)19(18-10-14(3)24-29-18)21(28)26-12-16(27)11-17(26)20-23-22(4,30-25-20)15-8-6-5-7-9-15/h5-10,13,16-17,19,27H,11-12H2,1-4H3,(H,23,25)/t16-,17+,19-,22?/m1/s1
InChIKeyGCHCNRGXKCLUIW-NOGMPNEWSA-N
MW412.49 g/mol
LogP2.49
Rot. Bonds5

About (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572768) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572768
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(C)(c3ccccc3)ON2)C(C)C)on1
InChIInChI=1S/C22H28N4O4/c1-13(2)19(18-10-14(3)24-29-18)21(28)26-12-16(27)11-17(26)20-23-22(4,30-25-20)15-8-6-5-7-9-15/h5-10,13,16-17,19,27H,11-12H2,1-4H3,(H,23,25)/t16-,17+,19-,22?/m1/s1
InChIKeyGCHCNRGXKCLUIW-NOGMPNEWSA-N
XLogP2.49
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572768) is (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=NC(C)(c3ccccc3)ON2)C(C)C)on1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is GCHCNRGXKCLUIW-NOGMPNEWSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-13(2)19(18-10-14(3)24-29-18)21(28)26-12-16(27)11-17(26)20-23-22(4,30-25-20)15-8-6-5-7-9-15/h5-10,13,16-17,19,27H,11-12H2,1-4H3,(H,23,25)/t16-,17+,19-,22?/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 412.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-2-(5-methyl-5-phenyl-2H-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).