ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate

C15H18N2O2 — CID 170884995

IUPACethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3
InChIKeyHHGMOWYGDUIGRZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate

ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate (PubChem CID 170884995) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
PubChem CID170884995
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3
InChIKeyHHGMOWYGDUIGRZ-UHFFFAOYSA-N
XLogP1.91
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate (CID 170884995) is ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate is CCOC(=O)C(N)Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The InChIKey is HHGMOWYGDUIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate has a molecular weight of 258.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate is sourced from PubChem (CID 170884995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).