ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate

C9H12N2O3 — CID 95380682

IUPACethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2C[C@H]2C)n1
InChIInChI=1S/C9H12N2O3/c1-3-13-9(12)7-10-8(14-11-7)6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyZPLFPPDNHCLEBP-PHDIDXHHSA-N
MW196.21 g/mol
LogP1.37
Rot. Bonds3

About ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 95380682) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID95380682
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2C[C@H]2C)n1
InChIInChI=1S/C9H12N2O3/c1-3-13-9(12)7-10-8(14-11-7)6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyZPLFPPDNHCLEBP-PHDIDXHHSA-N
XLogP1.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate (CID 95380682) is ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H]2C[C@H]2C)n1.
What is the InChIKey of ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is ZPLFPPDNHCLEBP-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-13-9(12)7-10-8(14-11-7)6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 95380682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).