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

C14H21NO2 — CID 81361138

IUPACethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-11(3)13-8-6-7-10(2)9-13/h6-9,11-12,15H,5H2,1-4H3/t11-,12?/m0/s1
InChIKeyIXKLGCCVCUHIKH-PXYINDEMSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds5

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

ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate (PubChem CID 81361138) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
PubChem CID81361138
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-11(3)13-8-6-7-10(2)9-13/h6-9,11-12,15H,5H2,1-4H3/t11-,12?/m0/s1
InChIKeyIXKLGCCVCUHIKH-PXYINDEMSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
N-ethyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361243
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]-N-pentylpropanamide
CID 81361574
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
N-tert-butyl-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanamide
CID 81361059
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate (CID 81361138) is ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate is CCOC(=O)C(C)N[C@@H](C)c1cccc(C)c1.
What is the InChIKey of ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate?
The InChIKey is IXKLGCCVCUHIKH-PXYINDEMSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-14(16)12(4)15-11(3)13-8-6-7-10(2)9-13/h6-9,11-12,15H,5H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate?
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate is sourced from PubChem (CID 81361138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).