(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

C15H19N3O3S — CID 142486493

IUPAC(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESCc1ccc(CS(=O)(=O)N2CCO[C@H]3CN(C#N)C[C@H]32)cc1
InChIInChI=1S/C15H19N3O3S/c1-12-2-4-13(5-3-12)10-22(19,20)18-6-7-21-15-9-17(11-16)8-14(15)18/h2-5,14-15H,6-10H2,1H3/t14-,15+/m1/s1
InChIKeyJIFYKOUMBCOVFM-CABCVRRESA-N
MW321.40 g/mol
LogP0.69
Rot. Bonds3

About (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 142486493) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID142486493
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESCc1ccc(CS(=O)(=O)N2CCO[C@H]3CN(C#N)C[C@H]32)cc1
InChIInChI=1S/C15H19N3O3S/c1-12-2-4-13(5-3-12)10-22(19,20)18-6-7-21-15-9-17(11-16)8-14(15)18/h2-5,14-15H,6-10H2,1H3/t14-,15+/m1/s1
InChIKeyJIFYKOUMBCOVFM-CABCVRRESA-N
XLogP0.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 142486493) is (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is Cc1ccc(CS(=O)(=O)N2CCO[C@H]3CN(C#N)C[C@H]32)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is JIFYKOUMBCOVFM-CABCVRRESA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-12-2-4-13(5-3-12)10-22(19,20)18-6-7-21-15-9-17(11-16)8-14(15)18/h2-5,14-15H,6-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 321.40 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 142486493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).