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

C8H12N2O4 — CID 112619032

IUPACmethyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C8H12N2O4/c1-12-5-3-4-6-9-10-7(14-6)8(11)13-2/h3-5H2,1-2H3
InChIKeyTXLJWCBHWDXFEP-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.44
Rot. Bonds5

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

methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619032) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619032
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C8H12N2O4/c1-12-5-3-4-6-9-10-7(14-6)8(11)13-2/h3-5H2,1-2H3
InChIKeyTXLJWCBHWDXFEP-UHFFFAOYSA-N
XLogP0.44
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 103210021
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
methyl 5-[2-(furan-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618976
5-butyl-1,3,4-oxadiazole-2-carboxylic acid
CID 112619580
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 118374926
methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619095
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62589148

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619032) is methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate is COCCCc1nnc(C(=O)OC)o1.
What is the InChIKey of methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is TXLJWCBHWDXFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-12-5-3-4-6-9-10-7(14-6)8(11)13-2/h3-5H2,1-2H3.
What are the key properties of methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).