(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one

C18H17BrClNO — CID 158157014

IUPAC(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one
SMILESCc1ccc(Cl)cc1[C@@H]1C(=O)N(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C18H17BrClNO/c1-11-7-8-12(20)9-14(11)17-15(10-21(2)18(17)22)13-5-3-4-6-16(13)19/h3-9,15,17H,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyYQLVTLKCVHZRCK-RDJZCZTQSA-N
MW378.70 g/mol
LogP4.75
Rot. Bonds2

About (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one

(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one (PubChem CID 158157014) has the molecular formula C18H17BrClNO and a molecular weight of 378.70 g/mol. Its IUPAC name is (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one
PubChem CID158157014
Molecular FormulaC18H17BrClNO
Molecular Weight378.70 g/mol
Exact Mass377.02
IUPAC Name(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one
SMILESCc1ccc(Cl)cc1[C@@H]1C(=O)N(C)C[C@H]1c1ccccc1Br
InChIInChI=1S/C18H17BrClNO/c1-11-7-8-12(20)9-14(11)17-15(10-21(2)18(17)22)13-5-3-4-6-16(13)19/h3-9,15,17H,10H2,1-2H3/t15-,17-/m0/s1
InChIKeyYQLVTLKCVHZRCK-RDJZCZTQSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.70
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one (CID 158157014) is (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one is Cc1ccc(Cl)cc1[C@@H]1C(=O)N(C)C[C@H]1c1ccccc1Br.
What is the InChIKey of (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one?
The InChIKey is YQLVTLKCVHZRCK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H17BrClNO/c1-11-7-8-12(20)9-14(11)17-15(10-21(2)18(17)22)13-5-3-4-6-16(13)19/h3-9,15,17H,10H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one?
(3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one has a molecular weight of 378.70 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-bromophenyl)-3-(5-chloro-2-methylphenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 158157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).