ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate

C17H21BrN2O2 — CID 170884819

IUPACethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H21BrN2O2/c1-4-22-17(21)16(19)10-13-9-11(2)20(12(13)3)15-7-5-14(18)6-8-15/h5-9,16H,4,10,19H2,1-3H3
InChIKeyOBXZMSWYSHVHQC-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate

ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate (PubChem CID 170884819) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate
PubChem CID170884819
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nameethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H21BrN2O2/c1-4-22-17(21)16(19)10-13-9-11(2)20(12(13)3)15-7-5-14(18)6-8-15/h5-9,16H,4,10,19H2,1-3H3
InChIKeyOBXZMSWYSHVHQC-UHFFFAOYSA-N
XLogP3.29
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propanoate
CID 170885860
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol
CID 45371614
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate
CID 170884551
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 82130052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate (CID 170884819) is ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate is CCOC(=O)C(N)Cc1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate?
The InChIKey is OBXZMSWYSHVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-4-22-17(21)16(19)10-13-9-11(2)20(12(13)3)15-7-5-14(18)6-8-15/h5-9,16H,4,10,19H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate?
ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate has a molecular weight of 365.27 g/mol, XLogP of 3.29, 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-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate is sourced from PubChem (CID 170884819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).