methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C14H15ClFN3O3 — CID 166662493

IUPACmethyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(c1cc(NN)c(F)cc1Cl)=NO2
InChIInChI=1S/C14H15ClFN3O3/c1-21-13(20)14-4-2-3-8(14)12(19-22-14)7-5-11(18-17)10(16)6-9(7)15/h5-6,8,18H,2-4,17H2,1H3
InChIKeyIUNIXKWZNMVSGU-UHFFFAOYSA-N
MW327.74 g/mol
LogP2.21
Rot. Bonds3

About methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662493) has the molecular formula C14H15ClFN3O3 and a molecular weight of 327.74 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662493
Molecular FormulaC14H15ClFN3O3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(c1cc(NN)c(F)cc1Cl)=NO2
InChIInChI=1S/C14H15ClFN3O3/c1-21-13(20)14-4-2-3-8(14)12(19-22-14)7-5-11(18-17)10(16)6-9(7)15/h5-6,8,18H,2-4,17H2,1H3
InChIKeyIUNIXKWZNMVSGU-UHFFFAOYSA-N
XLogP2.21
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662493) is methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCCC1C(c1cc(NN)c(F)cc1Cl)=NO2.
What is the InChIKey of methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is IUNIXKWZNMVSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O3/c1-21-13(20)14-4-2-3-8(14)12(19-22-14)7-5-11(18-17)10(16)6-9(7)15/h5-6,8,18H,2-4,17H2,1H3.
What are the key properties of methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 327.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).