1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C21H26N2O3 — CID 165367459

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OC(C)c2nc(Cc3ccccc3)no2)C1(C)C
InChIInChI=1S/C21H26N2O3/c1-13(2)11-16-18(21(16,4)5)20(24)25-14(3)19-22-17(23-26-19)12-15-9-7-6-8-10-15/h6-11,14,16,18H,12H2,1-5H3
InChIKeyOIUFLVLQRRCRLW-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.50
Rot. Bonds6

About 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 165367459) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID165367459
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OC(C)c2nc(Cc3ccccc3)no2)C1(C)C
InChIInChI=1S/C21H26N2O3/c1-13(2)11-16-18(21(16,4)5)20(24)25-14(3)19-22-17(23-26-19)12-15-9-7-6-8-10-15/h6-11,14,16,18H,12H2,1-5H3
InChIKeyOIUFLVLQRRCRLW-UHFFFAOYSA-N
XLogP4.50
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 165367459) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OC(C)c2nc(Cc3ccccc3)no2)C1(C)C.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is OIUFLVLQRRCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)11-16-18(21(16,4)5)20(24)25-14(3)19-22-17(23-26-19)12-15-9-7-6-8-10-15/h6-11,14,16,18H,12H2,1-5H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 165367459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).