methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate

C9H9BrClNO2 — CID 130055209

IUPACmethyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H9BrClNO2/c1-14-9(13)8(12)6-3-2-5(11)4-7(6)10/h2-4,8H,12H2,1H3/t8-/m0/s1
InChIKeyJMAQNIGVSGMBPG-QMMMGPOBSA-N
MW278.53 g/mol
LogP2.28
Rot. Bonds2

About methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate

methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate (PubChem CID 130055209) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
PubChem CID130055209
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Namemethyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H9BrClNO2/c1-14-9(13)8(12)6-3-2-5(11)4-7(6)10/h2-4,8H,12H2,1H3/t8-/m0/s1
InChIKeyJMAQNIGVSGMBPG-QMMMGPOBSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269
methyl (2R)-2-amino-2-(5-chloro-2-hydroxyphenyl)acetate;hydrochloride
CID 171217153
1-(2-bromo-4-chlorophenyl)-1-methoxypropan-2-one
CID 83224628
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate (CID 130055209) is methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate is COC(=O)[C@@H](N)c1ccc(Cl)cc1Br.
What is the InChIKey of methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate?
The InChIKey is JMAQNIGVSGMBPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-14-9(13)8(12)6-3-2-5(11)4-7(6)10/h2-4,8H,12H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate?
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate has a molecular weight of 278.53 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate is sourced from PubChem (CID 130055209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).