ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride

C13H20ClNO2 — CID 171221735

IUPACethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(C)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11;/h5-7,12H,4,8,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyBQMOFCGQCYLOIA-YDALLXLXSA-N
MW257.76 g/mol
LogP2.68
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride (PubChem CID 171221735) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
PubChem CID171221735
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Nameethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(C)cc(C)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11;/h5-7,12H,4,8,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyBQMOFCGQCYLOIA-YDALLXLXSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride (CID 171221735) is ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(C)cc(C)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride?
The InChIKey is BQMOFCGQCYLOIA-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-4-16-13(15)8-12(14)11-6-9(2)5-10(3)7-11;/h5-7,12H,4,8,14H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171221735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).