(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H20N2O3S — CID 97458688

IUPAC(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C16H20N2O3S/c1-3-8-17-14-7-9-18(15(14)11-16(17)19)22(20,21)13-6-4-5-12(2)10-13/h3-6,10,14-15H,1,7-9,11H2,2H3/t14-,15+/m1/s1
InChIKeyKCLGRUMJKDBTHA-CABCVRRESA-N
MW320.41 g/mol
LogP1.54
Rot. Bonds4

About (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458688) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458688
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C16H20N2O3S/c1-3-8-17-14-7-9-18(15(14)11-16(17)19)22(20,21)13-6-4-5-12(2)10-13/h3-6,10,14-15H,1,7-9,11H2,2H3/t14-,15+/m1/s1
InChIKeyKCLGRUMJKDBTHA-CABCVRRESA-N
XLogP1.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

4-(2-methoxyethyl)-1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131697588
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
2-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-ol
CID 79539682
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379267
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603
(3aS,6aS)-4-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778727
(3aS,6aS)-1-(3,5-difluorophenyl)sulfonyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778729
1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
2-methyl-1-(3-methylphenyl)sulfonylpiperidin-4-amine
CID 113284464
2-benzhydryl-1-(3-methylphenyl)sulfonylazetidine
CID 70612205

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458688) is (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is C=CCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is KCLGRUMJKDBTHA-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-8-17-14-7-9-18(15(14)11-16(17)19)22(20,21)13-6-4-5-12(2)10-13/h3-6,10,14-15H,1,7-9,11H2,2H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 320.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).