methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C14H12ClFN2O3 — CID 82788801

IUPACmethyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(Cc3cccc(Cl)c3F)no2)CC1
InChIInChI=1S/C14H12ClFN2O3/c1-20-13(19)14(5-6-14)12-17-10(18-21-12)7-8-3-2-4-9(15)11(8)16/h2-4H,5-7H2,1H3
InChIKeyOXVLPQDFYAMSMD-UHFFFAOYSA-N
MW310.71 g/mol
LogP2.66
Rot. Bonds4

About methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 82788801) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID82788801
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Namemethyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(Cc3cccc(Cl)c3F)no2)CC1
InChIInChI=1S/C14H12ClFN2O3/c1-20-13(19)14(5-6-14)12-17-10(18-21-12)7-8-3-2-4-9(15)11(8)16/h2-4H,5-7H2,1H3
InChIKeyOXVLPQDFYAMSMD-UHFFFAOYSA-N
XLogP2.66
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733484
methyl 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714467
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 82787634
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733584
ethyl 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480061
ethyl 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79480058
methyl 1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylate
CID 79733482
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 82802110
3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 82792741
ethyl 1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472575

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 82788801) is methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(Cc3cccc(Cl)c3F)no2)CC1.
What is the InChIKey of methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is OXVLPQDFYAMSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-20-13(19)14(5-6-14)12-17-10(18-21-12)7-8-3-2-4-9(15)11(8)16/h2-4H,5-7H2,1H3.
What are the key properties of methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 310.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 82788801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).