ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate

C11H14BrNO2 — CID 162468929

IUPACethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-15-11(14)7(2)9-5-4-8(12)6-10(9)13/h4-7H,3,13H2,1-2H3/t7-/m0/s1
InChIKeyKCIATBMLCCQHLU-ZETCQYMHSA-N
MW272.14 g/mol
LogP2.70
Rot. Bonds3

About ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate

ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate (PubChem CID 162468929) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
PubChem CID162468929
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nameethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-15-11(14)7(2)9-5-4-8(12)6-10(9)13/h4-7H,3,13H2,1-2H3/t7-/m0/s1
InChIKeyKCIATBMLCCQHLU-ZETCQYMHSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-4-bromophenyl)butanoate
CID 143694344
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
1-(2-amino-4-bromophenyl)propan-1-ol
CID 105487447
ethyl 5-bromo-2-(1-bromoethyl)benzoate
CID 174594973
ethyl 2-(2-amino-5-methoxyphenyl)propanoate
CID 106987688
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
ethyl 2-(3-amino-5-bromophenyl)propanoate
CID 134632786
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
1-(4-bromo-2-methylphenyl)-2-methylbutan-1-amine
CID 105017362
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate (CID 162468929) is ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate is CCOC(=O)[C@@H](C)c1ccc(Br)cc1N.
What is the InChIKey of ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate?
The InChIKey is KCIATBMLCCQHLU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-15-11(14)7(2)9-5-4-8(12)6-10(9)13/h4-7H,3,13H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate?
ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate has a molecular weight of 272.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate is sourced from PubChem (CID 162468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).