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

C17H26N2O3 — CID 156537668

IUPACtert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CC2CCCCC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-12(16(20)21-17(2,3)4)10-15-18-14(19-22-15)11-13-8-6-5-7-9-13/h13H,1,5-11H2,2-4H3
InChIKeyOOMDZKNSXHXOQV-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.63
Rot. Bonds5

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

tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156537668) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156537668
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CC2CCCCC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-12(16(20)21-17(2,3)4)10-15-18-14(19-22-15)11-13-8-6-5-7-9-13/h13H,1,5-11H2,2-4H3
InChIKeyOOMDZKNSXHXOQV-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 ≤ 500306.41
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156537668) is tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CC2CCCCC2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is OOMDZKNSXHXOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(16(20)21-17(2,3)4)10-15-18-14(19-22-15)11-13-8-6-5-7-9-13/h13H,1,5-11H2,2-4H3.
What are the key properties of tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 306.41 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 2-[[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156537668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).