(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C10H18N2O2S — CID 120665266

IUPAC(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+
InChIKeyUBLLFUIBNQEYON-AOOOYVTPSA-N
MW230.33 g/mol
LogP0.04
Rot. Bonds4

About (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665266) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665266
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+
InChIKeyUBLLFUIBNQEYON-AOOOYVTPSA-N
XLogP0.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124510838
2-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213372
2-(Vinylsulfonyl)octahydropyrrolo[3,4-c]pyrrole
CID 117616014
5-(3-methylbutan-2-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 146613175
(3aS,6aR)-2-deuterio-5-ethenylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 176095583
5-(2-methylpropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210653
5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211233
5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212204
5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213172
5-propylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213375
(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 79673299
5-prop-2-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79673910

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665266) is (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is UBLLFUIBNQEYON-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12/h2,9-11H,1,3-8H2/t9-,10+.
What are the key properties of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 230.33 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).