5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H21FN2O2S — CID 66244825

IUPAC5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2S/c1-15(2)14-8-17-7-12(14)9-18(15)21(19,20)10-11-3-5-13(16)6-4-11/h3-6,12,14,17H,7-10H2,1-2H3
InChIKeyTVXMNUKCZGRVSQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.59
Rot. Bonds3

About 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66244825) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66244825
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2S/c1-15(2)14-8-17-7-12(14)9-18(15)21(19,20)10-11-3-5-13(16)6-4-11/h3-6,12,14,17H,7-10H2,1-2H3
InChIKeyTVXMNUKCZGRVSQ-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66244825) is 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is TVXMNUKCZGRVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-15(2)14-8-17-7-12(14)9-18(15)21(19,20)10-11-3-5-13(16)6-4-11/h3-6,12,14,17H,7-10H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 312.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfonyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66244825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).