(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C17H23BrN2O — CID 44565155

IUPAC(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c1-19-16(13-5-7-15(18)8-6-13)11-14(17(19)21)12-20-9-3-2-4-10-20/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m1/s1
InChIKeyYRXUATCBFOOCNO-ZBFHGGJFSA-N
MW351.29 g/mol
LogP3.45
Rot. Bonds3

About (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565155) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565155
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c1-19-16(13-5-7-15(18)8-6-13)11-14(17(19)21)12-20-9-3-2-4-10-20/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m1/s1
InChIKeyYRXUATCBFOOCNO-ZBFHGGJFSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565155) is (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is YRXUATCBFOOCNO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-19-16(13-5-7-15(18)8-6-13)11-14(17(19)21)12-20-9-3-2-4-10-20/h5-8,14,16H,2-4,9-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 351.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).