methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C15H16BrNO5 — CID 139711393

IUPACmethyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCC1Oc2cc(Br)c(C3OC(C)=NC3C(=O)OC)cc2O1
InChIInChI=1S/C15H16BrNO5/c1-4-12-21-10-5-8(9(16)6-11(10)22-12)14-13(15(18)19-3)17-7(2)20-14/h5-6,12-14H,4H2,1-3H3
InChIKeyGXVFIWFKZNSGCL-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.99
Rot. Bonds3

About methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139711393) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139711393
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Namemethyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCC1Oc2cc(Br)c(C3OC(C)=NC3C(=O)OC)cc2O1
InChIInChI=1S/C15H16BrNO5/c1-4-12-21-10-5-8(9(16)6-11(10)22-12)14-13(15(18)19-3)17-7(2)20-14/h5-6,12-14H,4H2,1-3H3
InChIKeyGXVFIWFKZNSGCL-UHFFFAOYSA-N
XLogP2.99
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139711393) is methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCC1Oc2cc(Br)c(C3OC(C)=NC3C(=O)OC)cc2O1.
What is the InChIKey of methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is GXVFIWFKZNSGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-4-12-21-10-5-8(9(16)6-11(10)22-12)14-13(15(18)19-3)17-7(2)20-14/h5-6,12-14H,4H2,1-3H3.
What are the key properties of methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139711393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).