ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride

C11H14BrCl2NO2 — CID 171204005

IUPACethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(Br)ccc1Cl.Cl
InChIInChI=1S/C11H13BrClNO2.ClH/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1
InChIKeyTWAAGNMPXDVYHC-HNCPQSOCSA-N
MW343.05 g/mol
LogP3.48
Rot. Bonds4

About ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride (PubChem CID 171204005) has the molecular formula C11H14BrCl2NO2 and a molecular weight of 343.05 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
PubChem CID171204005
Molecular FormulaC11H14BrCl2NO2
Molecular Weight343.05 g/mol
Exact Mass340.96
IUPAC Nameethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(Br)ccc1Cl.Cl
InChIInChI=1S/C11H13BrClNO2.ClH/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1
InChIKeyTWAAGNMPXDVYHC-HNCPQSOCSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.05
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
(1R)-1-(5-bromo-2-chlorophenyl)propan-1-amine;hydrochloride
CID 171203975
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride (CID 171204005) is ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cc(Br)ccc1Cl.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride?
The InChIKey is TWAAGNMPXDVYHC-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13BrClNO2.ClH/c1-2-16-11(15)6-10(14)8-5-7(12)3-4-9(8)13;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride has a molecular weight of 343.05 g/mol, XLogP of 3.48, 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-(5-bromo-2-chlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171204005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).