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

C17H20BrN3O3 — CID 130454520

IUPACtert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H20BrN3O3/c1-17(2,3)24-16(22)21-9-5-8-13(21)15-20-19-14(23-15)11-6-4-7-12(18)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3
InChIKeyBLPDPNZFEMXUAS-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.57
Rot. Bonds2

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

tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130454520) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID130454520
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Nametert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H20BrN3O3/c1-17(2,3)24-16(22)21-9-5-8-13(21)15-20-19-14(23-15)11-6-4-7-12(18)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3
InChIKeyBLPDPNZFEMXUAS-UHFFFAOYSA-N
XLogP4.57
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 121378233
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
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 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 4554054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 130454520) is tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BLPDPNZFEMXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-17(2,3)24-16(22)21-9-5-8-13(21)15-20-19-14(23-15)11-6-4-7-12(18)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 4.57, 2 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-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130454520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).