tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane

C19H26N2O3 — CID 156800058

IUPACtert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
SMILESC=C(Cc1nc(-c2ccc(C)cc2)no1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C17H20N2O3.C2H6/c1-11-6-8-13(9-7-11)15-18-14(22-19-15)10-12(2)16(20)21-17(3,4)5;1-2/h6-9H,2,10H2,1,3-5H3;1-2H3
InChIKeyMVRNHMNHUQKJLI-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane

tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane (PubChem CID 156800058) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
PubChem CID156800058
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
SMILESC=C(Cc1nc(-c2ccc(C)cc2)no1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C17H20N2O3.C2H6/c1-11-6-8-13(9-7-11)15-18-14(22-19-15)10-12(2)16(20)21-17(3,4)5;1-2/h6-9H,2,10H2,1,3-5H3;1-2H3
InChIKeyMVRNHMNHUQKJLI-UHFFFAOYSA-N
XLogP4.51
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752
2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
CID 154766177
tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 168837918
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 7708621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane?
The IUPAC name of tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane (CID 156800058) is tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane.
What is the SMILES notation for tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane?
The canonical SMILES for tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane is C=C(Cc1nc(-c2ccc(C)cc2)no1)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane?
The InChIKey is MVRNHMNHUQKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C2H6/c1-11-6-8-13(9-7-11)15-18-14(22-19-15)10-12(2)16(20)21-17(3,4)5;1-2/h6-9H,2,10H2,1,3-5H3;1-2H3.
What are the key properties of tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane?
tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane has a molecular weight of 330.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane is sourced from PubChem (CID 156800058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).