(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile

C21H23N3O2 — CID 127051277

IUPAC(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H23N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,16-19H,5,9-11,13-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyRSPHQZYIDJUMKI-YDZRNGNQSA-N
MW349.43 g/mol
LogP2.35
Rot. Bonds3

About (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 127051277) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID127051277
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H23N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,16-19H,5,9-11,13-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyRSPHQZYIDJUMKI-YDZRNGNQSA-N
XLogP2.35
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3aS,4R,7aR)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
CID 127050022
1-Benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 3727246
4-[(7-Cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 24758865
(S)-1-((S)-2-amino-5-(isoindolin-2-yl)-5-oxopentanoyl)pyrrolidine-2-carbonitrile
CID 44572719
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
1-(1-Phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15014562
5-Phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15014564
1-(1-Phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
CID 15014566
(S)-1-((2S,4S)-4-Benzylamino-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44400574
(2S)-1-[(3aS,4R,5S,7aR)-2-benzyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile
CID 127050023
(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050628
(3aR,6S,7R,7aS)-2-benzyl-6-methyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050629

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile (CID 127051277) is (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1CC=C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is RSPHQZYIDJUMKI-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,16-19H,5,9-11,13-14H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,4S,7aS)-2-benzyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 127051277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).