ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate

C10H12BrNO2 — CID 97296459

IUPACethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
SMILESCCOC(=O)[C@@H](Br)c1ccc(N)cc1
InChIInChI=1S/C10H12BrNO2/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyMZAJZLVQNNEJEI-VIFPVBQESA-N
MW258.12 g/mol
LogP2.27
Rot. Bonds3

About ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate

ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate (PubChem CID 97296459) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
PubChem CID97296459
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Nameethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
SMILESCCOC(=O)[C@@H](Br)c1ccc(N)cc1
InChIInChI=1S/C10H12BrNO2/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyMZAJZLVQNNEJEI-VIFPVBQESA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 2-bromo-2-(4-cyclopropylsulfonylphenyl)acetate
CID 59610021
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl 2-(4-aminophenyl)-2-[4-(diethylamino)phenyl]acetate
CID 102131623
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
butane;ethyl 4-aminobenzoate
CID 67389405
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate?
The IUPAC name of ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate (CID 97296459) is ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate.
What is the SMILES notation for ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate?
The canonical SMILES for ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate is CCOC(=O)[C@@H](Br)c1ccc(N)cc1.
What is the InChIKey of ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate?
The InChIKey is MZAJZLVQNNEJEI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate?
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate has a molecular weight of 258.12 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate is sourced from PubChem (CID 97296459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).