(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C14H19FN2O2S — CID 97459046

IUPAC(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2S/c1-20(18,19)17-9-7-13-14(17)6-8-16(13)10-11-2-4-12(15)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyDHBONLQQELFTIT-KGLIPLIRSA-N
MW298.38 g/mol
LogP1.43
Rot. Bonds3

About (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97459046) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97459046
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2S/c1-20(18,19)17-9-7-13-14(17)6-8-16(13)10-11-2-4-12(15)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyDHBONLQQELFTIT-KGLIPLIRSA-N
XLogP1.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97459046) is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is DHBONLQQELFTIT-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-20(18,19)17-9-7-13-14(17)6-8-16(13)10-11-2-4-12(15)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 298.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97459046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).