benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate

C17H19Br2NO2 — CID 163794295

IUPACbenzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate
SMILESCC/C(Br)=C1/CN(C(=O)OCc2ccccc2)C/C1=C(/C)Br
InChIInChI=1S/C17H19Br2NO2/c1-3-16(19)15-10-20(9-14(15)12(2)18)17(21)22-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3/b14-12+,16-15+
InChIKeyMZLPSTXZRBSQTB-QUUOAJEZSA-N
MW429.15 g/mol
LogP5.37
Rot. Bonds3

About benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate

benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate (PubChem CID 163794295) has the molecular formula C17H19Br2NO2 and a molecular weight of 429.15 g/mol. Its IUPAC name is benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate
PubChem CID163794295
Molecular FormulaC17H19Br2NO2
Molecular Weight429.15 g/mol
Exact Mass426.98
IUPAC Namebenzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate
SMILESCC/C(Br)=C1/CN(C(=O)OCc2ccccc2)C/C1=C(/C)Br
InChIInChI=1S/C17H19Br2NO2/c1-3-16(19)15-10-20(9-14(15)12(2)18)17(21)22-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3/b14-12+,16-15+
InChIKeyMZLPSTXZRBSQTB-QUUOAJEZSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.15
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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benzyl 3-(bromomethyl)azetidine-1-carboxylate
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benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
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benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 95165345

Frequently Asked Questions

What is the IUPAC name of benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate (CID 163794295) is benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate is CC/C(Br)=C1/CN(C(=O)OCc2ccccc2)C/C1=C(/C)Br.
What is the InChIKey of benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate?
The InChIKey is MZLPSTXZRBSQTB-QUUOAJEZSA-N. The full InChI is InChI=1S/C17H19Br2NO2/c1-3-16(19)15-10-20(9-14(15)12(2)18)17(21)22-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3/b14-12+,16-15+.
What are the key properties of benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate?
benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate has a molecular weight of 429.15 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163794295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).