ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate

C10H12BrNO3 — CID 155376661

IUPACethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cn1C[C@H]1CO1
InChIInChI=1S/C10H12BrNO3/c1-2-14-10(13)9-3-7(11)4-12(9)5-8-6-15-8/h3-4,8H,2,5-6H2,1H3/t8-/m0/s1
InChIKeyWIGGGKDCSHPSLA-QMMMGPOBSA-N
MW274.11 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate

ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate (PubChem CID 155376661) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
PubChem CID155376661
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Nameethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cn1C[C@H]1CO1
InChIInChI=1S/C10H12BrNO3/c1-2-14-10(13)9-3-7(11)4-12(9)5-8-6-15-8/h3-4,8H,2,5-6H2,1H3/t8-/m0/s1
InChIKeyWIGGGKDCSHPSLA-QMMMGPOBSA-N
XLogP1.83
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate (CID 155376661) is ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(Br)cn1C[C@H]1CO1.
What is the InChIKey of ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate?
The InChIKey is WIGGGKDCSHPSLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-2-14-10(13)9-3-7(11)4-12(9)5-8-6-15-8/h3-4,8H,2,5-6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate?
ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate has a molecular weight of 274.11 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 155376661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).