3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid

C16H20N2O4 — CID 39432616

IUPAC3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(OCc2nnc(CCC(=O)O)o2)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)11-4-6-12(7-5-11)21-10-14-18-17-13(22-14)8-9-15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyDPMVQEZJSMSNPI-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.96
Rot. Bonds6

About 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid

3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 39432616) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID39432616
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC(C)(C)c1ccc(OCc2nnc(CCC(=O)O)o2)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)11-4-6-12(7-5-11)21-10-14-18-17-13(22-14)8-9-15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyDPMVQEZJSMSNPI-UHFFFAOYSA-N
XLogP2.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39404103
2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263383
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
3-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39384244
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1134801
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
4-(4-tert-butylphenoxy)butanamide
CID 82041345
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133
2-(phenoxymethyl)-5-[6-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]hexyl]-1,3,4-oxadiazole
CID 11259075

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid (CID 39432616) is 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid is CC(C)(C)c1ccc(OCc2nnc(CCC(=O)O)o2)cc1.
What is the InChIKey of 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is DPMVQEZJSMSNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)11-4-6-12(7-5-11)21-10-14-18-17-13(22-14)8-9-15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 39432616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).