(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C22H18BrN3O3 — CID 11879923

IUPAC(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)NN=Cc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C22H18BrN3O3/c23-16-8-4-7-15(11-16)19-10-9-17(29-19)12-25-26-22(28)20-18(13-24-21(20)27)14-5-2-1-3-6-14/h1-12,18,20H,13H2,(H,24,27)(H,26,28)/t18-,20+/m1/s1
InChIKeyXOBHFJZUDLGKJV-QUCCMNQESA-N
MW452.31 g/mol
LogP3.69
Rot. Bonds5

About (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 11879923) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID11879923
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)NN=Cc1ccc(-c2cccc(Br)c2)o1
InChIInChI=1S/C22H18BrN3O3/c23-16-8-4-7-15(11-16)19-10-9-17(29-19)12-25-26-22(28)20-18(13-24-21(20)27)14-5-2-1-3-6-14/h1-12,18,20H,13H2,(H,24,27)(H,26,28)/t18-,20+/m1/s1
InChIKeyXOBHFJZUDLGKJV-QUCCMNQESA-N
XLogP3.69
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-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,4R)-N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332702
(3R,4R)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6982371
N-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 3732864
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 92913497
cis-(1S,2R)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6959158
N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11961320
methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883365

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 11879923) is (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)NN=Cc1ccc(-c2cccc(Br)c2)o1.
What is the InChIKey of (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is XOBHFJZUDLGKJV-QUCCMNQESA-N. The full InChI is InChI=1S/C22H18BrN3O3/c23-16-8-4-7-15(11-16)19-10-9-17(29-19)12-25-26-22(28)20-18(13-24-21(20)27)14-5-2-1-3-6-14/h1-12,18,20H,13H2,(H,24,27)(H,26,28)/t18-,20+/m1/s1.
What are the key properties of (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 452.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 11879923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).