methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride

C12H18ClNO3 — CID 171246532

IUPACmethyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
SMILESCCOc1ccc([C@H](N)CC(=O)OC)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-10-6-4-9(5-7-10)11(13)8-12(14)15-2;/h4-7,11H,3,8,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyIFWMRGFGPLUOJU-RFVHGSKJSA-N
MW259.73 g/mol
LogP2.07
Rot. Bonds5

About methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride (PubChem CID 171246532) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
PubChem CID171246532
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
SMILESCCOc1ccc([C@H](N)CC(=O)OC)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-10-6-4-9(5-7-10)11(13)8-12(14)15-2;/h4-7,11H,3,8,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyIFWMRGFGPLUOJU-RFVHGSKJSA-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

methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
3-amino-N-cyclopropyl-3-(4-ethoxyphenyl)propanamide
CID 112508678
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride (CID 171246532) is methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride is CCOc1ccc([C@H](N)CC(=O)OC)cc1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The InChIKey is IFWMRGFGPLUOJU-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-16-10-6-4-9(5-7-10)11(13)8-12(14)15-2;/h4-7,11H,3,8,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-ethoxyphenyl)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 methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171246532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).