methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate

C13H19NO2 — CID 81363693

IUPACmethyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
SMILESCOC(=O)C(C)N[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-9-6-5-7-12(8-9)10(2)14-11(3)13(15)16-4/h5-8,10-11,14H,1-4H3/t10-,11?/m1/s1
InChIKeyHXQWGGDBTSBVOT-NFJWQWPMSA-N
MW221.30 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate

methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate (PubChem CID 81363693) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
PubChem CID81363693
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
SMILESCOC(=O)C(C)N[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-9-6-5-7-12(8-9)10(2)14-11(3)13(15)16-4/h5-8,10-11,14H,1-4H3/t10-,11?/m1/s1
InChIKeyHXQWGGDBTSBVOT-NFJWQWPMSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
N-tert-butyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361059
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
methyl 2-methyl-2-[1-(3-methylphenyl)ethylamino]propanoate
CID 43787172
N-ethyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361243
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl (2R)-2-[[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615833
methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615830
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate?
The IUPAC name of methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate (CID 81363693) is methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate is COC(=O)C(C)N[C@H](C)c1cccc(C)c1.
What is the InChIKey of methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate?
The InChIKey is HXQWGGDBTSBVOT-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-6-5-7-12(8-9)10(2)14-11(3)13(15)16-4/h5-8,10-11,14H,1-4H3/t10-,11?/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate?
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate is sourced from PubChem (CID 81363693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).