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

C11H16N2O3 — CID 112619095

IUPACmethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC2CCCCC2)o1
InChIInChI=1S/C11H16N2O3/c1-15-11(14)10-13-12-9(16-10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeySYPVQRYBUOIFMC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.98
Rot. Bonds3

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

methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619095) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619095
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC2CCCCC2)o1
InChIInChI=1S/C11H16N2O3/c1-15-11(14)10-13-12-9(16-10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeySYPVQRYBUOIFMC-UHFFFAOYSA-N
XLogP1.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619095) is methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(CC2CCCCC2)o1.
What is the InChIKey of methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is SYPVQRYBUOIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-15-11(14)10-13-12-9(16-10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).