ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride

C12H17BrClNO3 — CID 171224445

IUPACethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(OC)ccc1Br.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-11(14)9-6-8(16-2)4-5-10(9)13;/h4-6,11H,3,7,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyUXMPPODHSPCUOP-MERQFXBCSA-N
MW338.63 g/mol
LogP2.83
Rot. Bonds5

About ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171224445) has the molecular formula C12H17BrClNO3 and a molecular weight of 338.63 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
PubChem CID171224445
Molecular FormulaC12H17BrClNO3
Molecular Weight338.63 g/mol
Exact Mass337.01
IUPAC Nameethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(OC)ccc1Br.Cl
InChIInChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-11(14)9-6-8(16-2)4-5-10(9)13;/h4-6,11H,3,7,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyUXMPPODHSPCUOP-MERQFXBCSA-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 (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride (CID 171224445) is ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(OC)ccc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is UXMPPODHSPCUOP-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16BrNO3.ClH/c1-3-17-12(15)7-11(14)9-6-8(16-2)4-5-10(9)13;/h4-6,11H,3,7,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-bromo-5-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 (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171224445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).