[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C22H23N3O3 — CID 9476821

IUPAC[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@H](C)c2nc(-c3ccccc3)no2)c(C)n1C1CC1
InChIInChI=1S/C22H23N3O3/c1-14-13-18(15(2)25(14)19-10-11-19)9-12-20(26)27-16(3)22-23-21(24-28-22)17-7-5-4-6-8-17/h4-9,12-13,16,19H,10-11H2,1-3H3/b12-9+/t16-/m1/s1
InChIKeyIGLCHHPIJPRBFX-ONOODXEBSA-N
MW377.44 g/mol
LogP4.81
Rot. Bonds6

About [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 9476821) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID9476821
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@H](C)c2nc(-c3ccccc3)no2)c(C)n1C1CC1
InChIInChI=1S/C22H23N3O3/c1-14-13-18(15(2)25(14)19-10-11-19)9-12-20(26)27-16(3)22-23-21(24-28-22)17-7-5-4-6-8-17/h4-9,12-13,16,19H,10-11H2,1-3H3/b12-9+/t16-/m1/s1
InChIKeyIGLCHHPIJPRBFX-ONOODXEBSA-N
XLogP4.81
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699528
(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476850
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699723
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308234
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699046
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308176
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308168
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308232
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] thiophene-3-carboxylate
CID 9380865

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 9476821) is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@H](C)c2nc(-c3ccccc3)no2)c(C)n1C1CC1.
What is the InChIKey of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is IGLCHHPIJPRBFX-ONOODXEBSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-13-18(15(2)25(14)19-10-11-19)9-12-20(26)27-16(3)22-23-21(24-28-22)17-7-5-4-6-8-17/h4-9,12-13,16,19H,10-11H2,1-3H3/b12-9+/t16-/m1/s1.
What are the key properties of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 9476821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).