(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H23F3N2O6S — CID 155825057

IUPAC(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H](OCc2ccccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,13-6-7-13)18-10-15(16-14(18)5-3-9-21-16)22-11-12-4-1-2-8-17-12;3-2(4,5)1(6)7/h1-2,4,8,13-16H,3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyJRNVDMZLJRUNQO-FUQNERGOSA-N
MW452.45 g/mol
LogP1.96
Rot. Bonds5

About (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155825057) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155825057
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H](OCc2ccccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,13-6-7-13)18-10-15(16-14(18)5-3-9-21-16)22-11-12-4-1-2-8-17-12;3-2(4,5)1(6)7/h1-2,4,8,13-16H,3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyJRNVDMZLJRUNQO-FUQNERGOSA-N
XLogP1.96
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696442
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155827296
(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155860359
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672902
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833675
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876311
(4aS,7S,7aR)-4-methylsulfonyl-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366052
(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829618
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853544
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847370
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155845766

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155825057) is (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1C[C@@H](OCc2ccccn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is JRNVDMZLJRUNQO-FUQNERGOSA-N. The full InChI is InChI=1S/C16H22N2O4S.C2HF3O2/c19-23(20,13-6-7-13)18-10-15(16-14(18)5-3-9-21-16)22-11-12-4-1-2-8-17-12;3-2(4,5)1(6)7/h1-2,4,8,13-16H,3,5-7,9-11H2;(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).