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

C19H19F3N2O6 — CID 155827334

IUPAC[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N2O4.C2HF3O2/c20-17(13-6-4-9-21-13)19-11-14(16-12(19)5-3-10-22-16)23-15-7-1-2-8-18-15;3-2(4,5)1(6)7/h1-2,4,6-9,12,14,16H,3,5,10-11H2;(H,6,7)/t12-,14-,16+;/m1./s1
InChIKeyKRSZJJKVHZRAJR-AEKCGDKMSA-N
MW428.36 g/mol
LogP2.76
Rot. Bonds3

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

[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827334) has the molecular formula C19H19F3N2O6 and a molecular weight of 428.36 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827334
Molecular FormulaC19H19F3N2O6
Molecular Weight428.36 g/mol
Exact Mass428.12
IUPAC Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N2O4.C2HF3O2/c20-17(13-6-4-9-21-13)19-11-14(16-12(19)5-3-10-22-16)23-15-7-1-2-8-18-15;3-2(4,5)1(6)7/h1-2,4,6-9,12,14,16H,3,5,10-11H2;(H,6,7)/t12-,14-,16+;/m1./s1
InChIKeyKRSZJJKVHZRAJR-AEKCGDKMSA-N
XLogP2.76
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837256
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842065
[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155863241
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
CID 97366372
[(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
(3S,3aS,7aR)-1-(6-methylpyridazin-3-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840133
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845055
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827334) is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccco1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KRSZJJKVHZRAJR-AEKCGDKMSA-N. The full InChI is InChI=1S/C17H18N2O4.C2HF3O2/c20-17(13-6-4-9-21-13)19-11-14(16-12(19)5-3-10-22-16)23-15-7-1-2-8-18-15;3-2(4,5)1(6)7/h1-2,4,6-9,12,14,16H,3,5,10-11H2;(H,6,7)/t12-,14-,16+;/m1./s1.
What are the key properties of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).