ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H17ClN2O3 — CID 18960877

IUPACethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2CCC1C(c1cc(C)on1)=C(Cl)C2
InChIInChI=1S/C14H17ClN2O3/c1-3-19-14(18)17-9-4-5-12(17)13(10(15)7-9)11-6-8(2)20-16-11/h6,9,12H,3-5,7H2,1-2H3
InChIKeyIUWINFKSWLPHLY-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.33
Rot. Bonds2

About ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 18960877) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID18960877
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2CCC1C(c1cc(C)on1)=C(Cl)C2
InChIInChI=1S/C14H17ClN2O3/c1-3-19-14(18)17-9-4-5-12(17)13(10(15)7-9)11-6-8(2)20-16-11/h6,9,12H,3-5,7H2,1-2H3
InChIKeyIUWINFKSWLPHLY-UHFFFAOYSA-N
XLogP3.33
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 18960877) is ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1C2CCC1C(c1cc(C)on1)=C(Cl)C2.
What is the InChIKey of ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is IUWINFKSWLPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-19-14(18)17-9-4-5-12(17)13(10(15)7-9)11-6-8(2)20-16-11/h6,9,12H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(5-methyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 18960877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).