(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine

C20H24BrNO2 — CID 143591024

IUPAC(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine
SMILESCCOOC1CN(Cc2ccccc2)C[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C20H24BrNO2/c1-2-23-24-20-15-22(13-16-7-4-3-5-8-16)14-18(20)11-17-9-6-10-19(21)12-17/h3-10,12,18,20H,2,11,13-15H2,1H3/t18-,20?/m1/s1
InChIKeySRKTYJQKSOABPG-QSVWIEALSA-N
MW390.32 g/mol
LogP4.46
Rot. Bonds7

About (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine

(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine (PubChem CID 143591024) has the molecular formula C20H24BrNO2 and a molecular weight of 390.32 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine
PubChem CID143591024
Molecular FormulaC20H24BrNO2
Molecular Weight390.32 g/mol
Exact Mass389.10
IUPAC Name(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine
SMILESCCOOC1CN(Cc2ccccc2)C[C@H]1Cc1cccc(Br)c1
InChIInChI=1S/C20H24BrNO2/c1-2-23-24-20-15-22(13-16-7-4-3-5-8-16)14-18(20)11-17-9-6-10-19(21)12-17/h3-10,12,18,20H,2,11,13-15H2,1H3/t18-,20?/m1/s1
InChIKeySRKTYJQKSOABPG-QSVWIEALSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine?
The IUPAC name of (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine (CID 143591024) is (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine.
What is the SMILES notation for (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine?
The canonical SMILES for (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine is CCOOC1CN(Cc2ccccc2)C[C@H]1Cc1cccc(Br)c1.
What is the InChIKey of (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine?
The InChIKey is SRKTYJQKSOABPG-QSVWIEALSA-N. The full InChI is InChI=1S/C20H24BrNO2/c1-2-23-24-20-15-22(13-16-7-4-3-5-8-16)14-18(20)11-17-9-6-10-19(21)12-17/h3-10,12,18,20H,2,11,13-15H2,1H3/t18-,20?/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine?
(3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine has a molecular weight of 390.32 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(3-bromophenyl)methyl]-4-ethylperoxypyrrolidine is sourced from PubChem (CID 143591024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).