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

C19H21FN2O3 — CID 156537984

IUPACtert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C2(c3ccc(F)cc3)CC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21FN2O3/c1-12(16(23)24-18(2,3)4)11-15-21-17(22-25-15)19(9-10-19)13-5-7-14(20)8-6-13/h5-8H,1,9-11H2,2-4H3
InChIKeyRAFUMZRLENNRMB-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.73
Rot. Bonds5

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

tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156537984) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156537984
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C2(c3ccc(F)cc3)CC2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21FN2O3/c1-12(16(23)24-18(2,3)4)11-15-21-17(22-25-15)19(9-10-19)13-5-7-14(20)8-6-13/h5-8H,1,9-11H2,2-4H3
InChIKeyRAFUMZRLENNRMB-UHFFFAOYSA-N
XLogP3.73
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.73
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-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156537984) is tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(C2(c3ccc(F)cc3)CC2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is RAFUMZRLENNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-12(16(23)24-18(2,3)4)11-15-21-17(22-25-15)19(9-10-19)13-5-7-14(20)8-6-13/h5-8H,1,9-11H2,2-4H3.
What are the key properties of tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 344.39 g/mol, XLogP of 3.73, 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-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156537984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).