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

C12H18ClNO3 — CID 171220006

IUPACethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccccc1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2;/h4-7,10H,3,8,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyVVFGPRSHAKJSKV-PPHPATTJSA-N
MW259.73 g/mol
LogP2.07
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171220006) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
PubChem CID171220006
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Nameethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccccc1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2;/h4-7,10H,3,8,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyVVFGPRSHAKJSKV-PPHPATTJSA-N
XLogP2.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 177219164
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CID 723062

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride (CID 171220006) is ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccccc1OC.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is VVFGPRSHAKJSKV-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2;/h4-7,10H,3,8,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.07, 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-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171220006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).