(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

C19H28FN3O2S — CID 92568942

IUPAC(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESO=S(=O)(N1CCCC1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C19H28FN3O2S/c20-16-8-6-7-15(13-16)17-14-23(26(24,25)22-11-4-5-12-22)18-9-2-1-3-10-21-19(17)18/h6-8,13,17-19,21H,1-5,9-12,14H2/t17-,18+,19-/m0/s1
InChIKeyTZXFPJZCRHJKBJ-OTWHNJEPSA-N
MW381.52 g/mol
LogP2.47
Rot. Bonds3

About (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (PubChem CID 92568942) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
PubChem CID92568942
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC Name(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESO=S(=O)(N1CCCC1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C19H28FN3O2S/c20-16-8-6-7-15(13-16)17-14-23(26(24,25)22-11-4-5-12-22)18-9-2-1-3-10-21-19(17)18/h6-8,13,17-19,21H,1-5,9-12,14H2/t17-,18+,19-/m0/s1
InChIKeyTZXFPJZCRHJKBJ-OTWHNJEPSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The IUPAC name of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (CID 92568942) is (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.
What is the SMILES notation for (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The canonical SMILES for (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is O=S(=O)(N1CCCC1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21.
What is the InChIKey of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The InChIKey is TZXFPJZCRHJKBJ-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c20-16-8-6-7-15(13-16)17-14-23(26(24,25)22-11-4-5-12-22)18-9-2-1-3-10-21-19(17)18/h6-8,13,17-19,21H,1-5,9-12,14H2/t17-,18+,19-/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine has a molecular weight of 381.52 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is sourced from PubChem (CID 92568942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).