(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide

C20H21BrN2O3 — CID 93017809

IUPAC(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)[C@@H]1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN2O3/c21-17-6-4-5-15(11-17)13-23-14-16(12-19(23)24)20(25)22-9-10-26-18-7-2-1-3-8-18/h1-8,11,16H,9-10,12-14H2,(H,22,25)/t16-/m1/s1
InChIKeyBOTJMZSJSCKFET-MRXNPFEDSA-N
MW417.30 g/mol
LogP2.99
Rot. Bonds7

About (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide

(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93017809) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93017809
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)[C@@H]1CC(=O)N(Cc2cccc(Br)c2)C1
InChIInChI=1S/C20H21BrN2O3/c21-17-6-4-5-15(11-17)13-23-14-16(12-19(23)24)20(25)22-9-10-26-18-7-2-1-3-8-18/h1-8,11,16H,9-10,12-14H2,(H,22,25)/t16-/m1/s1
InChIKeyBOTJMZSJSCKFET-MRXNPFEDSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide 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

(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017811
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017803
(3S)-1-[(3-bromophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93017804
1-(3-methylbutyl)-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 46110084
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 24817182
(3R)-1-[(3-bromophenyl)methyl]-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017753
1-[(3-bromophenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46109647
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
(3R)-1-(3-methylphenyl)-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017611
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide (CID 93017809) is (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide is O=C(NCCOc1ccccc1)[C@@H]1CC(=O)N(Cc2cccc(Br)c2)C1.
What is the InChIKey of (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is BOTJMZSJSCKFET-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-17-6-4-5-15(11-17)13-23-14-16(12-19(23)24)20(25)22-9-10-26-18-7-2-1-3-8-18/h1-8,11,16H,9-10,12-14H2,(H,22,25)/t16-/m1/s1.
What are the key properties of (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93017809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).