cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

C17H20ClN3O4 — CID 118337312

IUPACcis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCCOc1ncc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)OC)C2)o1
InChIInChI=1S/C17H20ClN3O4/c1-3-24-15-13(8-12(18)9-19-15)16-21-20-14(25-16)10-5-4-6-11(7-10)17(22)23-2/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyZIJIYMZVIJPYKE-WDEREUQCSA-N
MW365.82 g/mol
LogP3.63
Rot. Bonds5

About cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 118337312) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID118337312
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namecis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCCOc1ncc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)OC)C2)o1
InChIInChI=1S/C17H20ClN3O4/c1-3-24-15-13(8-12(18)9-19-15)16-21-20-14(25-16)10-5-4-6-11(7-10)17(22)23-2/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyZIJIYMZVIJPYKE-WDEREUQCSA-N
XLogP3.63
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 118337312) is cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is CCOc1ncc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)OC)C2)o1.
What is the InChIKey of cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is ZIJIYMZVIJPYKE-WDEREUQCSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-3-24-15-13(8-12(18)9-19-15)16-21-20-14(25-16)10-5-4-6-11(7-10)17(22)23-2/h8-11H,3-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[5-(5-chloro-2-ethoxy-3-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).