(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde

C21H20N2O3 — CID 155521752

IUPAC(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O3/c24-14-17-9-5-11-23(17)20(25)18-10-4-8-16-13-22(21(26)19(16)18)12-15-6-2-1-3-7-15/h1-4,6-8,10,14,17H,5,9,11-13H2/t17-/m0/s1
InChIKeyXCDRGCRQJSNOSC-KRWDZBQOSA-N
MW348.40 g/mol
LogP2.65
Rot. Bonds4

About (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde

(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde (PubChem CID 155521752) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde
PubChem CID155521752
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O3/c24-14-17-9-5-11-23(17)20(25)18-10-4-8-16-13-22(21(26)19(16)18)12-15-6-2-1-3-7-15/h1-4,6-8,10,14,17H,5,9,11-13H2/t17-/m0/s1
InChIKeyXCDRGCRQJSNOSC-KRWDZBQOSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde (CID 155521752) is (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde?
The InChIKey is XCDRGCRQJSNOSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-14-17-9-5-11-23(17)20(25)18-10-4-8-16-13-22(21(26)19(16)18)12-15-6-2-1-3-7-15/h1-4,6-8,10,14,17H,5,9,11-13H2/t17-/m0/s1.
What are the key properties of (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde has a molecular weight of 348.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 155521752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).