ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C15H15Br2NO6 — CID 26416613

IUPACethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2Br)OCO3)C1
InChIInChI=1S/C15H15Br2NO6/c1-3-21-15(19)9-5-7(24-18-9)4-8-10(16)12(20-2)14-13(11(8)17)22-6-23-14/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyAWKJXNZNYFZJBO-SSDOTTSWSA-N
MW465.09 g/mol
LogP3.20
Rot. Bonds5

About ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 26416613) has the molecular formula C15H15Br2NO6 and a molecular weight of 465.09 g/mol. Its IUPAC name is ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID26416613
Molecular FormulaC15H15Br2NO6
Molecular Weight465.09 g/mol
Exact Mass462.93
IUPAC Nameethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2Br)OCO3)C1
InChIInChI=1S/C15H15Br2NO6/c1-3-21-15(19)9-5-7(24-18-9)4-8-10(16)12(20-2)14-13(11(8)17)22-6-23-14/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyAWKJXNZNYFZJBO-SSDOTTSWSA-N
XLogP3.20
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 26416613) is ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2Br)OCO3)C1.
What is the InChIKey of ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is AWKJXNZNYFZJBO-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H15Br2NO6/c1-3-21-15(19)9-5-7(24-18-9)4-8-10(16)12(20-2)14-13(11(8)17)22-6-23-14/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 465.09 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 26416613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).