ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate

C11H12BrF2NO2 — CID 171205164

IUPACethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-9(16)5-8(15)10-7(13)4-3-6(12)11(10)14/h3-4,8H,2,5,15H2,1H3/t8-/m1/s1
InChIKeyAAHMTKMPYPCKMI-MRVPVSSYSA-N
MW308.12 g/mol
LogP2.68
Rot. Bonds4

About ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate

ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate (PubChem CID 171205164) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
PubChem CID171205164
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Nameethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-9(16)5-8(15)10-7(13)4-3-6(12)11(10)14/h3-4,8H,2,5,15H2,1H3/t8-/m1/s1
InChIKeyAAHMTKMPYPCKMI-MRVPVSSYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
CID 171191778

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate (CID 171205164) is ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate is CCOC(=O)C[C@@H](N)c1c(F)ccc(Br)c1F.
What is the InChIKey of ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate?
The InChIKey is AAHMTKMPYPCKMI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-2-17-9(16)5-8(15)10-7(13)4-3-6(12)11(10)14/h3-4,8H,2,5,15H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate?
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate has a molecular weight of 308.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate is sourced from PubChem (CID 171205164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).