(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one

C22H22Br2N2O2 — CID 162415743

IUPAC(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](c2ccccc2Br)([C@]2(c3ccccc3Br)CCN(C)C2=O)C1=O
InChIInChI=1S/C22H22Br2N2O2/c1-25-13-11-21(19(25)27,15-7-3-5-9-17(15)23)22(12-14-26(2)20(22)28)16-8-4-6-10-18(16)24/h3-10H,11-14H2,1-2H3/t21-,22-/m0/s1
InChIKeyILZDRAGLZXAWAK-VXKWHMMOSA-N
MW506.24 g/mol
LogP4.11
Rot. Bonds3

About (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one

(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one (PubChem CID 162415743) has the molecular formula C22H22Br2N2O2 and a molecular weight of 506.24 g/mol. Its IUPAC name is (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one
PubChem CID162415743
Molecular FormulaC22H22Br2N2O2
Molecular Weight506.24 g/mol
Exact Mass504.00
IUPAC Name(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](c2ccccc2Br)([C@]2(c3ccccc3Br)CCN(C)C2=O)C1=O
InChIInChI=1S/C22H22Br2N2O2/c1-25-13-11-21(19(25)27,15-7-3-5-9-17(15)23)22(12-14-26(2)20(22)28)16-8-4-6-10-18(16)24/h3-10H,11-14H2,1-2H3/t21-,22-/m0/s1
InChIKeyILZDRAGLZXAWAK-VXKWHMMOSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one (CID 162415743) is (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one is CN1CC[C@@](c2ccccc2Br)([C@]2(c3ccccc3Br)CCN(C)C2=O)C1=O.
What is the InChIKey of (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one?
The InChIKey is ILZDRAGLZXAWAK-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22Br2N2O2/c1-25-13-11-21(19(25)27,15-7-3-5-9-17(15)23)22(12-14-26(2)20(22)28)16-8-4-6-10-18(16)24/h3-10H,11-14H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one?
(3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one has a molecular weight of 506.24 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromophenyl)-3-[(3S)-3-(2-bromophenyl)-1-methyl-2-oxopyrrolidin-3-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 162415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).