(2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C23H28N4O4 — CID 158970513

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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=NC3(CCc4ccccc43)ON2)C(C)C)on1
InChIInChI=1S/C23H28N4O4/c1-13(2)20(19-10-14(3)25-30-19)22(29)27-12-16(28)11-18(27)21-24-23(31-26-21)9-8-15-6-4-5-7-17(15)23/h4-7,10,13,16,18,20,28H,8-9,11-12H2,1-3H3,(H,24,26)/t16-,18+,20-,23?/m1/s1
InChIKeyJNTHBMXTLMHJGI-IDXKXCSNSA-N
MW424.50 g/mol
LogP2.42
Rot. Bonds4

About (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 158970513) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID158970513
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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=NC3(CCc4ccccc43)ON2)C(C)C)on1
InChIInChI=1S/C23H28N4O4/c1-13(2)20(19-10-14(3)25-30-19)22(29)27-12-16(28)11-18(27)21-24-23(31-26-21)9-8-15-6-4-5-7-17(15)23/h4-7,10,13,16,18,20,28H,8-9,11-12H2,1-3H3,(H,24,26)/t16-,18+,20-,23?/m1/s1
InChIKeyJNTHBMXTLMHJGI-IDXKXCSNSA-N
XLogP2.42
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 158970513) is (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-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=NC3(CCc4ccccc43)ON2)C(C)C)on1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is JNTHBMXTLMHJGI-IDXKXCSNSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-13(2)20(19-10-14(3)25-30-19)22(29)27-12-16(28)11-18(27)21-24-23(31-26-21)9-8-15-6-4-5-7-17(15)23/h4-7,10,13,16,18,20,28H,8-9,11-12H2,1-3H3,(H,24,26)/t16-,18+,20-,23?/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-4-hydroxy-2-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 424.50 g/mol, XLogP of 2.42, 4 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-spiro[1,2-dihydroindene-3,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 158970513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).