ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate

C11H12BrClFNO2 — CID 88937096

IUPACethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
SMILESCCOC(=O)C[C@@H](NCl)c1ccc(F)cc1Br
InChIInChI=1S/C11H12BrClFNO2/c1-2-17-11(16)6-10(15-13)8-4-3-7(14)5-9(8)12/h3-5,10,15H,2,6H2,1H3/t10-/m1/s1
InChIKeyGBDPAJJHNNOLBD-SNVBAGLBSA-N
MW324.58 g/mol
LogP3.33
Rot. Bonds5

About ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate (PubChem CID 88937096) has the molecular formula C11H12BrClFNO2 and a molecular weight of 324.58 g/mol. Its IUPAC name is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
PubChem CID88937096
Molecular FormulaC11H12BrClFNO2
Molecular Weight324.58 g/mol
Exact Mass322.97
IUPAC Nameethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
SMILESCCOC(=O)C[C@@H](NCl)c1ccc(F)cc1Br
InChIInChI=1S/C11H12BrClFNO2/c1-2-17-11(16)6-10(15-13)8-4-3-7(14)5-9(8)12/h3-5,10,15H,2,6H2,1H3/t10-/m1/s1
InChIKeyGBDPAJJHNNOLBD-SNVBAGLBSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
[1-(2-bromo-4-fluorophenyl)-2-ethoxyethyl]hydrazine
CID 105321215
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
CID 67067425
methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate
CID 125474738
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate?
The IUPAC name of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate (CID 88937096) is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate.
What is the SMILES notation for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate?
The canonical SMILES for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate is CCOC(=O)C[C@@H](NCl)c1ccc(F)cc1Br.
What is the InChIKey of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate?
The InChIKey is GBDPAJJHNNOLBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrClFNO2/c1-2-17-11(16)6-10(15-13)8-4-3-7(14)5-9(8)12/h3-5,10,15H,2,6H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate?
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate has a molecular weight of 324.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate is sourced from PubChem (CID 88937096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).