2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H23N3O5 — CID 8956381

IUPAC2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O5/c1-11(2)27-20(25)16-12(3)17(22-13(16)4)21(26)28-14(5)18-23-24-19(29-18)15-9-7-6-8-10-15/h6-11,14,22H,1-5H3/t14-/m1/s1
InChIKeyPHYDEWIUHVGERZ-CQSZACIVSA-N
MW397.43 g/mol
LogP4.16
Rot. Bonds6

About 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8956381) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8956381
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O5/c1-11(2)27-20(25)16-12(3)17(22-13(16)4)21(26)28-14(5)18-23-24-19(29-18)15-9-7-6-8-10-15/h6-11,14,22H,1-5H3/t14-/m1/s1
InChIKeyPHYDEWIUHVGERZ-CQSZACIVSA-N
XLogP4.16
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8956378
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7703667
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825432
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8953249
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8956381) is 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1[nH]c(C(=O)O[C@H](C)c2nnc(-c3ccccc3)o2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is PHYDEWIUHVGERZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-11(2)27-20(25)16-12(3)17(22-13(16)4)21(26)28-14(5)18-23-24-19(29-18)15-9-7-6-8-10-15/h6-11,14,22H,1-5H3/t14-/m1/s1.
What are the key properties of 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8956381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).