methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C15H17BrO3 — CID 57254226

IUPACmethyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)O2
InChIInChI=1S/C15H17BrO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3/t11?,12-,13?,14-/m0/s1
InChIKeyWOXYISRTCDNTFN-YIOUJQMASA-N
MW325.20 g/mol
LogP3.27
Rot. Bonds2

About methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57254226) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57254226
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Namemethyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)O2
InChIInChI=1S/C15H17BrO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3/t11?,12-,13?,14-/m0/s1
InChIKeyWOXYISRTCDNTFN-YIOUJQMASA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 57254226) is methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)O2.
What is the InChIKey of methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is WOXYISRTCDNTFN-YIOUJQMASA-N. The full InChI is InChI=1S/C15H17BrO3/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3/t11?,12-,13?,14-/m0/s1.
What are the key properties of methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 325.20 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).