ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate

C16H18BrNO2 — CID 53493400

IUPACethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1c(C)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-4-20-16(19)12(3)18-11(2)5-10-15(18)13-6-8-14(17)9-7-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyBSRWIQUCMFFHHN-LBPRGKRZSA-N
MW336.23 g/mol
LogP4.35
Rot. Bonds4

About ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate

ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate (PubChem CID 53493400) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
PubChem CID53493400
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Nameethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1c(C)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-4-20-16(19)12(3)18-11(2)5-10-15(18)13-6-8-14(17)9-7-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyBSRWIQUCMFFHHN-LBPRGKRZSA-N
XLogP4.35
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate (CID 53493400) is ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate is CCOC(=O)[C@H](C)n1c(C)ccc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate?
The InChIKey is BSRWIQUCMFFHHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-4-20-16(19)12(3)18-11(2)5-10-15(18)13-6-8-14(17)9-7-13/h5-10,12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate?
ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate has a molecular weight of 336.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate is sourced from PubChem (CID 53493400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).