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

C10H9BrO3 — CID 95212351

IUPACmethyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]1c1ccccc1Br
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-4-2-3-5-7(6)11/h2-5,8-9H,1H3/t8-,9-/m1/s1
InChIKeyNHTXEKYZHJGFMB-RKDXNWHRSA-N
MW257.08 g/mol
LogP2.06
Rot. Bonds2

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

methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate (PubChem CID 95212351) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
PubChem CID95212351
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]1c1ccccc1Br
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-4-2-3-5-7(6)11/h2-5,8-9H,1H3/t8-,9-/m1/s1
InChIKeyNHTXEKYZHJGFMB-RKDXNWHRSA-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 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133061492
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
CID 95212315
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175424086
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
CID 13411324
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate
CID 4212949

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate (CID 95212351) is methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate is COC(=O)[C@@H]1O[C@@H]1c1ccccc1Br.
What is the InChIKey of methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate?
The InChIKey is NHTXEKYZHJGFMB-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)9-8(14-9)6-4-2-3-5-7(6)11/h2-5,8-9H,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate?
methyl (2R,3R)-3-(2-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 (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 95212351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).