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

C16H21FN2O2S — CID 125255951

IUPAC(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1CC[C@@H]2[C@H]1CCN2Cc1cccc(F)c1
InChIInChI=1S/C16H21FN2O2S/c17-13-3-1-2-12(10-13)11-18-8-6-16-15(18)7-9-19(16)22(20,21)14-4-5-14/h1-3,10,14-16H,4-9,11H2/t15-,16-/m1/s1
InChIKeyDWTQBVWDZCQKNZ-HZPDHXFCSA-N
MW324.42 g/mol
LogP1.97
Rot. Bonds4

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

(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 125255951) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID125255951
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1CC[C@@H]2[C@H]1CCN2Cc1cccc(F)c1
InChIInChI=1S/C16H21FN2O2S/c17-13-3-1-2-12(10-13)11-18-8-6-16-15(18)7-9-19(16)22(20,21)14-4-5-14/h1-3,10,14-16H,4-9,11H2/t15-,16-/m1/s1
InChIKeyDWTQBVWDZCQKNZ-HZPDHXFCSA-N
XLogP1.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

2-(2-Phenylethyl)-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360667
4-[4-(Cyclopropylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360643
N'-[2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 51360648
2-[(4-Methylphenyl)methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51359665
4-(4-Benzylpiperazin-1-yl)-2-butyl-1,2-thiazolidine 1,1-dioxide
CID 51359859
4-(2,5-Dihydropyrrol-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359906
2-[(4-Fluorophenyl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360640
2-[(4-Fluorophenyl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51360642
4-(2,5-Dihydropyrrol-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360650
2-Benzyl-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51359871
2-Benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359876
2-benzyl-5-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide
CID 51360547

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 125255951) is (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is O=S(=O)(C1CC1)N1CC[C@@H]2[C@H]1CCN2Cc1cccc(F)c1.
What is the InChIKey of (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is DWTQBVWDZCQKNZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-13-3-1-2-12(10-13)11-18-8-6-16-15(18)7-9-19(16)22(20,21)14-4-5-14/h1-3,10,14-16H,4-9,11H2/t15-,16-/m1/s1.
What are the key properties of (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 324.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 125255951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).