diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate

C21H28BrNO5 — CID 102325126

IUPACdiethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate
SMILESCCCC[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Br)cc2)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H28BrNO5/c1-4-7-8-17-16(13-24)18(14-9-11-15(22)12-10-14)23-21(17,19(25)27-5-2)20(26)28-6-3/h9-13,16-18,23H,4-8H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyKJMPYOHZYBISAG-KZNAEPCWSA-N
MW454.36 g/mol
LogP3.58
Rot. Bonds9

About diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate

diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate (PubChem CID 102325126) has the molecular formula C21H28BrNO5 and a molecular weight of 454.36 g/mol. Its IUPAC name is diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate
PubChem CID102325126
Molecular FormulaC21H28BrNO5
Molecular Weight454.36 g/mol
Exact Mass453.12
IUPAC Namediethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate
SMILESCCCC[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Br)cc2)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H28BrNO5/c1-4-7-8-17-16(13-24)18(14-9-11-15(22)12-10-14)23-21(17,19(25)27-5-2)20(26)28-6-3/h9-13,16-18,23H,4-8H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyKJMPYOHZYBISAG-KZNAEPCWSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate
CID 102326619
diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 102326620
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
ethyl 3-(4-bromophenyl)-2,2-difluoro-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 171814912
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 167107798
diethyl (3R,3aS,9bR)-3-(4-bromophenyl)-8-nitro-4-oxo-1,3,3a,9b-tetrahydrochromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 132511075
ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189262

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate (CID 102325126) is diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate is CCCC[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Br)cc2)NC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate?
The InChIKey is KJMPYOHZYBISAG-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H28BrNO5/c1-4-7-8-17-16(13-24)18(14-9-11-15(22)12-10-14)23-21(17,19(25)27-5-2)20(26)28-6-3/h9-13,16-18,23H,4-8H2,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate has a molecular weight of 454.36 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5S)-5-(4-bromophenyl)-3-butyl-4-formylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102325126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).