methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate

C12H18N2O3 — CID 104538305

IUPACmethyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C12H18N2O3/c1-16-12(15)11-14-13-10(17-11)8-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3
InChIKeyXUPGETIQJPDZLM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.37
Rot. Bonds3

About methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538305) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538305
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC2CCCCCC2)o1
InChIInChI=1S/C12H18N2O3/c1-16-12(15)11-14-13-10(17-11)8-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3
InChIKeyXUPGETIQJPDZLM-UHFFFAOYSA-N
XLogP2.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate (CID 104538305) is methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(CC2CCCCCC2)o1.
What is the InChIKey of methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is XUPGETIQJPDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-12(15)11-14-13-10(17-11)8-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3.
What are the key properties of methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cycloheptylmethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).