(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine

C24H24BrN — CID 134499174

IUPAC(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
SMILESBrc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H24BrN/c25-23-13-11-21(12-14-23)24-18-26(16-20-9-5-2-6-10-20)17-22(24)15-19-7-3-1-4-8-19/h1-14,22,24H,15-18H2/t22-,24+/m1/s1
InChIKeyAEBDCWGNSFVOFE-VWNXMTODSA-N
MW406.37 g/mol
LogP5.91
Rot. Bonds5

About (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine

(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine (PubChem CID 134499174) has the molecular formula C24H24BrN and a molecular weight of 406.37 g/mol. Its IUPAC name is (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
PubChem CID134499174
Molecular FormulaC24H24BrN
Molecular Weight406.37 g/mol
Exact Mass405.11
IUPAC Name(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine
SMILESBrc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H24BrN/c25-23-13-11-21(12-14-23)24-18-26(16-20-9-5-2-6-10-20)17-22(24)15-19-7-3-1-4-8-19/h1-14,22,24H,15-18H2/t22-,24+/m1/s1
InChIKeyAEBDCWGNSFVOFE-VWNXMTODSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine?
The IUPAC name of (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine (CID 134499174) is (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine.
What is the SMILES notation for (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine?
The canonical SMILES for (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine is Brc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine?
The InChIKey is AEBDCWGNSFVOFE-VWNXMTODSA-N. The full InChI is InChI=1S/C24H24BrN/c25-23-13-11-21(12-14-23)24-18-26(16-20-9-5-2-6-10-20)17-22(24)15-19-7-3-1-4-8-19/h1-14,22,24H,15-18H2/t22-,24+/m1/s1.
What are the key properties of (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine?
(3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine has a molecular weight of 406.37 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3-dibenzyl-4-(4-bromophenyl)pyrrolidine is sourced from PubChem (CID 134499174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).