1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate

C25H32BrNO7 — CID 67269442

IUPAC1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C(O)(CC(=O)OC(C)(C)C)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrNO7/c1-23(2,3)33-20(28)14-25(31,13-16-8-10-18(26)11-9-16)17-12-19(21(29)32-7)27(15-17)22(30)34-24(4,5)6/h8-12,15,31H,13-14H2,1-7H3
InChIKeyOWSHHHGIMWYWJQ-UHFFFAOYSA-N
MW538.44 g/mol
LogP4.98
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate (PubChem CID 67269442) has the molecular formula C25H32BrNO7 and a molecular weight of 538.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate
PubChem CID67269442
Molecular FormulaC25H32BrNO7
Molecular Weight538.44 g/mol
Exact Mass537.14
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C(O)(CC(=O)OC(C)(C)C)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrNO7/c1-23(2,3)33-20(28)14-25(31,13-16-8-10-18(26)11-9-16)17-12-19(21(29)32-7)27(15-17)22(30)34-24(4,5)6/h8-12,15,31H,13-14H2,1-7H3
InChIKeyOWSHHHGIMWYWJQ-UHFFFAOYSA-N
XLogP4.98
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
4-[2-(4-bromophenyl)acetyl]-2-methoxycarbonylpyrrole-1-carboxylic acid
CID 66873311
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
CID 142629518
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl (2R)-2-[(4-bromophenyl)methyl]-2-hydroxy-3-oxobutanoate
CID 101494561
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359
methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
CID 130314041

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate (CID 67269442) is 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate is COC(=O)c1cc(C(O)(CC(=O)OC(C)(C)C)Cc2ccc(Br)cc2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate?
The InChIKey is OWSHHHGIMWYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO7/c1-23(2,3)33-20(28)14-25(31,13-16-8-10-18(26)11-9-16)17-12-19(21(29)32-7)27(15-17)22(30)34-24(4,5)6/h8-12,15,31H,13-14H2,1-7H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate has a molecular weight of 538.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[1-(4-bromophenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 67269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).