methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate

C17H14N2O4 — CID 99847137

IUPACmethyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc([C@@H]3C[C@@H]3c3ccco3)n2)c1
InChIInChI=1S/C17H14N2O4/c1-21-17(20)11-5-2-4-10(8-11)15-18-16(23-19-15)13-9-12(13)14-6-3-7-22-14/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyVOOFGSNIJAAEEW-QWHCGFSZSA-N
MW310.31 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 99847137) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID99847137
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc([C@@H]3C[C@@H]3c3ccco3)n2)c1
InChIInChI=1S/C17H14N2O4/c1-21-17(20)11-5-2-4-10(8-11)15-18-16(23-19-15)13-9-12(13)14-6-3-7-22-14/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyVOOFGSNIJAAEEW-QWHCGFSZSA-N
XLogP3.39
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 97064055
methyl 3-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841816
2-[5-[2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71970461
methyl 4-[5-[2-(2-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 119032628
methyl 3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 91650435
methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
methyl 3-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841833
3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525244
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
5-(2-methylcyclopropyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
CID 139000879
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232199

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 99847137) is methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2noc([C@@H]3C[C@@H]3c3ccco3)n2)c1.
What is the InChIKey of methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is VOOFGSNIJAAEEW-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-21-17(20)11-5-2-4-10(8-11)15-18-16(23-19-15)13-9-12(13)14-6-3-7-22-14/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 99847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).