methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate

C20H14ClN3O3 — CID 24773329

IUPACmethyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14ClN3O3/c1-26-18(25)16-15(13-9-5-6-10-14(13)21)20(16,11-22)19-24-23-17(27-19)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16+,20+/m1/s1
InChIKeySVPSLENOCSCAQU-GUXCAODWSA-N
MW379.80 g/mol
LogP3.74
Rot. Bonds4

About methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate

methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 24773329) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate
PubChem CID24773329
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Namemethyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14ClN3O3/c1-26-18(25)16-15(13-9-5-6-10-14(13)21)20(16,11-22)19-24-23-17(27-19)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16+,20+/m1/s1
InChIKeySVPSLENOCSCAQU-GUXCAODWSA-N
XLogP3.74
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate (CID 24773329) is methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)c1nnc(-c2ccccc2)o1.
What is the InChIKey of methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is SVPSLENOCSCAQU-GUXCAODWSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-26-18(25)16-15(13-9-5-6-10-14(13)21)20(16,11-22)19-24-23-17(27-19)12-7-3-2-4-8-12/h2-10,15-16H,1H3/t15-,16+,20+/m1/s1.
What are the key properties of methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate?
methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24773329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).