tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate

C17H22N2O3 — CID 163853824

IUPACtert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate
SMILESCc1noc(C(CCC(=O)OC(C)(C)C)c2ccccc2)n1
InChIInChI=1S/C17H22N2O3/c1-12-18-16(22-19-12)14(13-8-6-5-7-9-13)10-11-15(20)21-17(2,3)4/h5-9,14H,10-11H2,1-4H3
InChIKeyBROCCMUWAPCSTC-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate

tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate (PubChem CID 163853824) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate
PubChem CID163853824
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate
SMILESCc1noc(C(CCC(=O)OC(C)(C)C)c2ccccc2)n1
InChIInChI=1S/C17H22N2O3/c1-12-18-16(22-19-12)14(13-8-6-5-7-9-13)10-11-15(20)21-17(2,3)4/h5-9,14H,10-11H2,1-4H3
InChIKeyBROCCMUWAPCSTC-UHFFFAOYSA-N
XLogP3.63
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)-phenylmethanol
CID 63851603
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
CID 163853825
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615
tert-butyl N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]carbamate
CID 22949427
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate?
The IUPAC name of tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate (CID 163853824) is tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate.
What is the SMILES notation for tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate?
The canonical SMILES for tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate is Cc1noc(C(CCC(=O)OC(C)(C)C)c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate?
The InChIKey is BROCCMUWAPCSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-18-16(22-19-12)14(13-8-6-5-7-9-13)10-11-15(20)21-17(2,3)4/h5-9,14H,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate?
tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate has a molecular weight of 302.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutanoate is sourced from PubChem (CID 163853824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).