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1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate

C19H20BrNO5 — CID 67269519

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H20BrNO5/c1-19(2,3)26-18(24)21-11-13(10-15(21)17(23)25-4)16(22)9-12-5-7-14(20)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyYCXKYDHNNNOUNX-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.25
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate (PubChem CID 67269519) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
PubChem CID67269519
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H20BrNO5/c1-19(2,3)26-18(24)21-11-13(10-15(21)17(23)25-4)16(22)9-12-5-7-14(20)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyYCXKYDHNNNOUNX-UHFFFAOYSA-N
XLogP4.25
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate (CID 67269519) is 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate is COC(=O)c1cc(C(=O)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate?
The InChIKey is YCXKYDHNNNOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-19(2,3)26-18(24)21-11-13(10-15(21)17(23)25-4)16(22)9-12-5-7-14(20)8-6-12/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate has a molecular weight of 422.28 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 67269519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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