ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride

C12H17BrClNO3 — CID 171204821

IUPACethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Br)cc1OC.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2;/h4-6,10H,3,7,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyDZPXHQYJKMPOQP-HNCPQSOCSA-N
MW338.63 g/mol
LogP2.83
Rot. Bonds5

About ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171204821) has the molecular formula C12H17BrClNO3 and a molecular weight of 338.63 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
PubChem CID171204821
Molecular FormulaC12H17BrClNO3
Molecular Weight338.63 g/mol
Exact Mass337.01
IUPAC Nameethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Br)cc1OC.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2;/h4-6,10H,3,7,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyDZPXHQYJKMPOQP-HNCPQSOCSA-N
XLogP2.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
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
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride (CID 171204821) is ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1ccc(Br)cc1OC.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is DZPXHQYJKMPOQP-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2;/h4-6,10H,3,7,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 338.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171204821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).