[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C24H23N3O3 — CID 8782395

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H23N3O3/c1-16-14-21(17(2)27(16)15-19-10-6-4-7-11-19)24(28)29-18(3)22-25-26-23(30-22)20-12-8-5-9-13-20/h4-14,18H,15H2,1-3H3/t18-/m0/s1
InChIKeyWVPRYOIQOSPDAT-SFHVURJKSA-N
MW401.47 g/mol
LogP5.12
Rot. Bonds6

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8782395) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8782395
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H23N3O3/c1-16-14-21(17(2)27(16)15-19-10-6-4-7-11-19)24(28)29-18(3)22-25-26-23(30-22)20-12-8-5-9-13-20/h4-14,18H,15H2,1-3H3/t18-/m0/s1
InChIKeyWVPRYOIQOSPDAT-SFHVURJKSA-N
XLogP5.12
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8648799
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
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7604513
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18158215
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
CID 46518871

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 8782395) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c(C)n1Cc1ccccc1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WVPRYOIQOSPDAT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16-14-21(17(2)27(16)15-19-10-6-4-7-11-19)24(28)29-18(3)22-25-26-23(30-22)20-12-8-5-9-13-20/h4-14,18H,15H2,1-3H3/t18-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8782395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).