methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate

C10H9BrO3 — CID 92981046

IUPACmethyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3/t8-,9+/m1/s1
InChIKeyXTJKTEOBCCNOOZ-BDAKNGLRSA-N
MW257.08 g/mol
LogP2.06
Rot. Bonds2

About methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate

methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate (PubChem CID 92981046) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
PubChem CID92981046
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3/t8-,9+/m1/s1
InChIKeyXTJKTEOBCCNOOZ-BDAKNGLRSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 95212361
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
[2-[3-(4-bromophenyl)oxiran-2-yl]-2-oxoethylidene]-iminoazanium
CID 6334111

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate (CID 92981046) is methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate?
The InChIKey is XTJKTEOBCCNOOZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate has a molecular weight of 257.08 g/mol, XLogP of 2.06, 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)oxirane-2-carboxylate is sourced from PubChem (CID 92981046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).