(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide

C21H18BrN3O3 — CID 97016489

IUPAC(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ncc(-c2ccccc2)o1)[C@@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C21H18BrN3O3/c22-16-8-4-5-9-17(16)25-11-10-15(21(25)27)20(26)24-13-19-23-12-18(28-19)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,24,26)/t15-/m0/s1
InChIKeyYDYNAXIQZRYHIC-HNNXBMFYSA-N
MW440.30 g/mol
LogP3.77
Rot. Bonds5

About (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 97016489) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID97016489
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ncc(-c2ccccc2)o1)[C@@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C21H18BrN3O3/c22-16-8-4-5-9-17(16)25-11-10-15(21(25)27)20(26)24-13-19-23-12-18(28-19)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,24,26)/t15-/m0/s1
InChIKeyYDYNAXIQZRYHIC-HNNXBMFYSA-N
XLogP3.77
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide (CID 97016489) is (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1ncc(-c2ccccc2)o1)[C@@H]1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is YDYNAXIQZRYHIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-16-8-4-5-9-17(16)25-11-10-15(21(25)27)20(26)24-13-19-23-12-18(28-19)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,24,26)/t15-/m0/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97016489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).