ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride

C13H19BrClNO4 — CID 171214738

IUPACethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C13H18BrNO4.ClH/c1-4-19-13(16)7-10(15)8-5-12(18-3)9(14)6-11(8)17-2;/h5-6,10H,4,7,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyLBSFGOASRCLUNF-HNCPQSOCSA-N
MW368.66 g/mol
LogP2.84
Rot. Bonds6

About ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride (PubChem CID 171214738) has the molecular formula C13H19BrClNO4 and a molecular weight of 368.66 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
PubChem CID171214738
Molecular FormulaC13H19BrClNO4
Molecular Weight368.66 g/mol
Exact Mass367.02
IUPAC Nameethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C13H18BrNO4.ClH/c1-4-19-13(16)7-10(15)8-5-12(18-3)9(14)6-11(8)17-2;/h5-6,10H,4,7,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyLBSFGOASRCLUNF-HNCPQSOCSA-N
XLogP2.84
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
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 (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride (CID 171214738) is ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride?
The InChIKey is LBSFGOASRCLUNF-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H18BrNO4.ClH/c1-4-19-13(16)7-10(15)8-5-12(18-3)9(14)6-11(8)17-2;/h5-6,10H,4,7,15H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride has a molecular weight of 368.66 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171214738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).