methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H15NO4 — CID 70691566

IUPACmethyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2nc3ccccc3o2)CC2CCC1O2
InChIInChI=1S/C16H15NO4/c1-19-16(18)14-10(8-9-6-7-13(14)20-9)15-17-11-4-2-3-5-12(11)21-15/h2-5,9,13H,6-8H2,1H3
InChIKeyJHGBEMIRZAHFKB-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.71
Rot. Bonds2

About methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70691566) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70691566
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2nc3ccccc3o2)CC2CCC1O2
InChIInChI=1S/C16H15NO4/c1-19-16(18)14-10(8-9-6-7-13(14)20-9)15-17-11-4-2-3-5-12(11)21-15/h2-5,9,13H,6-8H2,1H3
InChIKeyJHGBEMIRZAHFKB-UHFFFAOYSA-N
XLogP2.71
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70691566) is methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2nc3ccccc3o2)CC2CCC1O2.
What is the InChIKey of methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is JHGBEMIRZAHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-19-16(18)14-10(8-9-6-7-13(14)20-9)15-17-11-4-2-3-5-12(11)21-15/h2-5,9,13H,6-8H2,1H3.
What are the key properties of methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70691566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).