1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one

C17H23BrN2O — CID 168503517

IUPAC1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23BrN2O/c18-10-15-9-17(21)20(12-15)16-7-4-8-19(13-16)11-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15?,16-/m1/s1
InChIKeyFVFGZRZDZYSXMM-OEMAIJDKSA-N
MW351.29 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one

1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168503517) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168503517
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23BrN2O/c18-10-15-9-17(21)20(12-15)16-7-4-8-19(13-16)11-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15?,16-/m1/s1
InChIKeyFVFGZRZDZYSXMM-OEMAIJDKSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(1-benzylpiperidin-3-yl)pyrrolidin-2-one
CID 64590686
[1-[(3R)-1-benzylpiperidin-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680507
1-[(3R)-1-benzylpiperidin-3-yl]-4-ethenylpyrrolidin-2-one
CID 168683832
1-(1-benzylpyrrolidin-3-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661797
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168707846
1-(1-benzylpiperidin-3-yl)imidazolidin-2-one
CID 78980069
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
4-(bromomethyl)-1-(3-hydroxycyclohexyl)pyrrolidin-2-one
CID 168503146

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one (CID 168503517) is 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is FVFGZRZDZYSXMM-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-10-15-9-17(21)20(12-15)16-7-4-8-19(13-16)11-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2/t15?,16-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one?
1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 351.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168503517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).