methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate

C10H10BrClO3 — CID 94376628

IUPACmethyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
SMILESCOC(=O)[C@@H](Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C10H10BrClO3/c1-14-8-4-3-6(11)5-7(8)9(12)10(13)15-2/h3-5,9H,1-2H3/t9-/m0/s1
InChIKeyCQDIBJMDPUYDSI-VIFPVBQESA-N
MW293.54 g/mol
LogP2.91
Rot. Bonds3

About methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate

methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate (PubChem CID 94376628) has the molecular formula C10H10BrClO3 and a molecular weight of 293.54 g/mol. Its IUPAC name is methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
PubChem CID94376628
Molecular FormulaC10H10BrClO3
Molecular Weight293.54 g/mol
Exact Mass291.95
IUPAC Namemethyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
SMILESCOC(=O)[C@@H](Cl)c1cc(Br)ccc1OC
InChIInChI=1S/C10H10BrClO3/c1-14-8-4-3-6(11)5-7(8)9(12)10(13)15-2/h3-5,9H,1-2H3/t9-/m0/s1
InChIKeyCQDIBJMDPUYDSI-VIFPVBQESA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
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(5-bromo-2-methoxyphenyl)-methoxymethanamine
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CID 62226416
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
bromo-(5-bromo-2-methoxyphenyl)methanamine
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N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
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CID 116956001

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate?
The IUPAC name of methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate (CID 94376628) is methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate.
What is the SMILES notation for methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate?
The canonical SMILES for methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate is COC(=O)[C@@H](Cl)c1cc(Br)ccc1OC.
What is the InChIKey of methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate?
The InChIKey is CQDIBJMDPUYDSI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10BrClO3/c1-14-8-4-3-6(11)5-7(8)9(12)10(13)15-2/h3-5,9H,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate?
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate has a molecular weight of 293.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate is sourced from PubChem (CID 94376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).