tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C23H25N3O3 — CID 130454621

IUPACtert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(-c3ccccc3)c2)o1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-14-8-13-19(26)21-25-24-20(28-21)18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15,19H,8,13-14H2,1-3H3
InChIKeyHHIFQYMTYBZNEN-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130454621) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID130454621
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(-c3ccccc3)c2)o1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-14-8-13-19(26)21-25-24-20(28-21)18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15,19H,8,13-14H2,1-3H3
InChIKeyHHIFQYMTYBZNEN-UHFFFAOYSA-N
XLogP5.48
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 5-methyl-2-[4-[5-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]indole-1-carboxylate
CID 77449218
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
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tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415
(4-chlorophenyl)-[2-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 10342625
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 130454621) is tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(-c3ccccc3)c2)o1.
What is the InChIKey of tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HHIFQYMTYBZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-14-8-13-19(26)21-25-24-20(28-21)18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15,19H,8,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).