1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 155828127

IUPAC1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15;3-2(4,5)1(6)7/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2;(H,6,7)/t16-,17-,19+;/m1./s1
InChIKeyMZEBFICJDBMOGT-HWBZHHESSA-N
MW444.45 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid

1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828127) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
PubChem CID155828127
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15;3-2(4,5)1(6)7/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2;(H,6,7)/t16-,17-,19+;/m1./s1
InChIKeyMZEBFICJDBMOGT-HWBZHHESSA-N
XLogP3.43
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 127023494
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527
1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131683075
(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835297
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823799
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 98777580
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683319
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopent-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827291
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022939
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847709

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid (CID 155828127) is 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MZEBFICJDBMOGT-HWBZHHESSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15;3-2(4,5)1(6)7/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2;(H,6,7)/t16-,17-,19+;/m1./s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid?
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).