(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C14H12BrNO3 — CID 170350779

IUPAC(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#CC(=O)c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H12BrNO3/c1-16-8-7-14(19,13(16)18)6-5-12(17)10-3-2-4-11(15)9-10/h2-4,9,19H,7-8H2,1H3/t14-/m0/s1
InChIKeyYEHFJHWIKFGLOX-AWEZNQCLSA-N
MW322.16 g/mol
LogP1.23
Rot. Bonds1

About (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170350779) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170350779
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#CC(=O)c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H12BrNO3/c1-16-8-7-14(19,13(16)18)6-5-12(17)10-3-2-4-11(15)9-10/h2-4,9,19H,7-8H2,1H3/t14-/m0/s1
InChIKeyYEHFJHWIKFGLOX-AWEZNQCLSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170350779) is (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#CC(=O)c2cccc(Br)c2)C1=O.
What is the InChIKey of (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is YEHFJHWIKFGLOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-16-8-7-14(19,13(16)18)6-5-12(17)10-3-2-4-11(15)9-10/h2-4,9,19H,7-8H2,1H3/t14-/m0/s1.
What are the key properties of (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 322.16 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-bromophenyl)-3-oxoprop-1-ynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170350779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).