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

C14H17N3O3S — CID 142486502

IUPAC(4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCO[C@@H]3CN(C#N)C[C@H]32)cc1
InChIInChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)21(18,19)17-6-7-20-14-9-16(10-15)8-13(14)17/h2-5,13-14H,6-9H2,1H3/t13-,14-/m1/s1
InChIKeyBEEMGCAOXBWJIO-ZIAGYGMSSA-N
MW307.38 g/mol
LogP0.55
Rot. Bonds2

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

(4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 142486502) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID142486502
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCO[C@@H]3CN(C#N)C[C@H]32)cc1
InChIInChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)21(18,19)17-6-7-20-14-9-16(10-15)8-13(14)17/h2-5,13-14H,6-9H2,1H3/t13-,14-/m1/s1
InChIKeyBEEMGCAOXBWJIO-ZIAGYGMSSA-N
XLogP0.55
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.55
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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Related Compounds

2-[(4-Methylphenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6470799
US11414402, Example 23
CID 142486493
8-(Ethylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384390
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420746
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421624
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97459923
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
(4aR,7aS)-6-(3-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510563
4-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567
4-Tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 44116841
3-Tosyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 18459848
N-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
CID 122565387

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 142486502) is (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is Cc1ccc(S(=O)(=O)N2CCO[C@@H]3CN(C#N)C[C@H]32)cc1.
What is the InChIKey of (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is BEEMGCAOXBWJIO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)21(18,19)17-6-7-20-14-9-16(10-15)8-13(14)17/h2-5,13-14H,6-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 142486502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).