ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate

C15H17BrN2O3 — CID 161350099

IUPACethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc([C@@H](C)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C15H17BrN2O3/c1-3-20-14(19)9-13-17-18-15(21-13)10(2)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyVNUXNXUMFFQFCU-JTQLQIEISA-N
MW353.22 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate

ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 161350099) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID161350099
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Nameethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc([C@@H](C)Cc2ccc(Br)cc2)o1
InChIInChI=1S/C15H17BrN2O3/c1-3-20-14(19)9-13-17-18-15(21-13)10(2)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyVNUXNXUMFFQFCU-JTQLQIEISA-N
XLogP3.28
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[(1S)-1-amino-2,2-dimethylpropyl]-1,3,4-oxadiazol-2-yl]acetate
CID 166109898
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate
CID 141463340
ethyl 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)acetate
CID 58747624
ethyl 3-(4-bromophenyl)-2-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 59096930
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate (CID 161350099) is ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate is CCOC(=O)Cc1nnc([C@@H](C)Cc2ccc(Br)cc2)o1.
What is the InChIKey of ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is VNUXNXUMFFQFCU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-20-14(19)9-13-17-18-15(21-13)10(2)8-11-4-6-12(16)7-5-11/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate?
ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 353.22 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-1-(4-bromophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 161350099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).