(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;hydrochloride

C19H29ClFN3O2S — CID 127022533

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;hydrochloride
SMILESCl.O=S(=O)(N1CCCC1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C19H28FN3O2S.ClH/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;1H/t17-,18+,19-;/m0./s1
InChIKeyVOVGSQSMDVCBLS-FQTISCLSSA-N
MW417.98 g/mol
LogP2.89
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;hydrochloride

(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;hydrochloride (PubChem CID 127022533) has the molecular formula C19H29ClFN3O2S and a molecular weight of 417.98 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;hydrochloride.

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;hydrochloride
PubChem CID127022533
Molecular FormulaC19H29ClFN3O2S
Molecular Weight417.98 g/mol
Exact Mass417.17
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;hydrochloride
SMILESCl.O=S(=O)(N1CCCC1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C19H28FN3O2S.ClH/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;1H/t17-,18+,19-;/m0./s1
InChIKeyVOVGSQSMDVCBLS-FQTISCLSSA-N
XLogP2.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 52.89
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 127022533) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VOVGSQSMDVCBLS-FQTISCLSSA-N. The full InChI is InChI=1S/C19H28FN3O2S.ClH/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;1H/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;hydrochloride?
(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;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 2.89, 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;hydrochloride is sourced from PubChem (CID 127022533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).